Indole-3-carbinol
| PubChem CID | 3712 |
| Molecular Formula | C9H9NO |
| Structure |
|
| Synonyms |
Indole-3-carbinol
700-06-1 3-Indolemethanol INDOLE-3-METHANOL (1H-Indol-3-yl)methanol 1H-Indole-3-methanol 3-Hydroxymethylindole 1H-indol-3-ylmethanol 3-Indolylcarbinol Indinol (1H-Indol-3-yl)-methanol 3-(Hydroxymethyl)indole I3C Indole 3-carbinol MFCD00005632 NSC-525801 1~{H}-indol-3-ylmethanol DTXSID7031458 CHEBI:24814 C11E72455F NCGC00090701-06 I0496 Indole 3 carbinol SMR000385784 CCRIS 3261 EINECS 211-836-2 1H-Indol-3-Yl-Methanol NSC 525801 BRN 0121323 AI3-60090 3-Indolecarbinol UNII-C11E72455F 3-Indolylmethanol Prevention 4 (indole-3-carbinol) I3C;3-Indolemethanol methanol, indol-3-yl- Spectrum2_001710 Spectrum3_001973 BSPBio_003573 MLS001333161 MLS001333162 SCHEMBL195520 SPECTRUM1505320 SPBio_001700 CHEMBL155625 DTXCID5011458 GTPL10047 KBio3_002949 HMS1789O22 HMS2235E10 HMS3369B02 HMS3651I18 HMS3749E07 INDOLE-3-CARBINOL [VANDF] BCP00087 HY-N0170 INDOLE-3-CARBINOL (I3C) INDOLE-3-CARBINOL [WHO-DD] Tox21_400055 CCG-38786 HSCI1_000097 NSC525801 s2313 AKOS001075120 AC-7583 CS-7780 DB12881 GS-0916 SB14958 SDCCGMLS-0065970.P001 SDCCGMLS-0065970.P002 SMP2_000172 NCGC00090701-01 NCGC00090701-02 NCGC00090701-03 NCGC00090701-04 NCGC00090701-05 NCGC00090701-07 CAS-700-06-1 SY015976 DB-011567 DB-228661 A9256 NS00005466 SW219849-1 EN300-18594 I-2100 A836732 SR-01000838318 Q1770257 SR-01000838318-3 BRD-K01815685-001-02-3 BRD-K01815685-001-07-2 BRD-K01815685-001-15-5 Z85923165 FXK |
Computed Descriptors
| IUPAC Name | 1H-indol-3-ylmethanol |
| SMILES | C1=CC=C2C(=C1)C(=CN2)CO |
| Canonical SMILES | C1=CC=C2C(=C1)C(=CN2)CO |
| InChI | InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 |
| InChIKey | IVYPNXXAYMYVSP-UHFFFAOYSA-N |
Computed Properties
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| Molecular Weight | 147.17 g/mol |
| XLogP3 | 1.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 147.068 |
| Monoisotopic Mass | 147.068 |
| Topological Polar Surface Area | 36 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 138 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
Annotation
1 pairs of Verified P450 and Indole-3-carbinol
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Helicoverpa zea | CYP6B8 | X |