(12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol

C16H14N2O — CID 70863622

IUPAC(12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol
SMILESOC1c2ccccc2N=C[C@@H]2Cc3ccccc3N12
InChIInChI=1S/C16H14N2O/c19-16-13-6-2-3-7-14(13)17-10-12-9-11-5-1-4-8-15(11)18(12)16/h1-8,10,12,16,19H,9H2/t12-,16?/m0/s1
InChIKeyRJHBAQPDZXVICH-HKALDPMFSA-N
MW250.30 g/mol
LogP2.82
Rot. Bonds

About (12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol

(12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol (PubChem CID 70863622) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is (12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol.

Molecular Properties

Compound Name(12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol
PubChem CID70863622
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name(12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol
SMILESOC1c2ccccc2N=C[C@@H]2Cc3ccccc3N12
InChIInChI=1S/C16H14N2O/c19-16-13-6-2-3-7-14(13)17-10-12-9-11-5-1-4-8-15(11)18(12)16/h1-8,10,12,16,19H,9H2/t12-,16?/m0/s1
InChIKeyRJHBAQPDZXVICH-HKALDPMFSA-N
XLogP2.82
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 166697482
(12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 154947770
7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine
CID 54111044
(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440163
9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440114
7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
CID 70084151
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
(12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 121475755
(3S)-3-methyl-3H-indole
CID 90192707
1-methyl-2,3-dihydroindol-2-ol
CID 70661566
2,3-diphenyl-3,4-dihydro-1H-isoquinolin-1-ol
CID 72942537
3,4-dihydroquinoline-3-carboxamide
CID 54448978

Frequently Asked Questions

What is the IUPAC name of (12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol?
The IUPAC name of (12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol (CID 70863622) is (12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol.
What is the SMILES notation for (12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol?
The canonical SMILES for (12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol is OC1c2ccccc2N=C[C@@H]2Cc3ccccc3N12.
What is the InChIKey of (12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol?
The InChIKey is RJHBAQPDZXVICH-HKALDPMFSA-N. The full InChI is InChI=1S/C16H14N2O/c19-16-13-6-2-3-7-14(13)17-10-12-9-11-5-1-4-8-15(11)18(12)16/h1-8,10,12,16,19H,9H2/t12-,16?/m0/s1.
What are the key properties of (12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol?
(12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol has a molecular weight of 250.30 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol is sourced from PubChem (CID 70863622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).