13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C31H32N2O2 — CID 11994887

IUPAC13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCc1ccccc1)c1ccccc1-3
InChIInChI=1S/C31H32N2O2/c34-31(35)24-15-16-25-28(21-24)33-20-19-32(18-17-22-9-3-1-4-10-22)27-14-8-7-13-26(27)30(33)29(25)23-11-5-2-6-12-23/h1,3-4,7-10,13-16,21,23H,2,5-6,11-12,17-20H2,(H,34,35)
InChIKeyZOMRLSNQMLWWTC-UHFFFAOYSA-N
MW464.61 g/mol
LogP7.12
Rot. Bonds5

About 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 11994887) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID11994887
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCc1ccccc1)c1ccccc1-3
InChIInChI=1S/C31H32N2O2/c34-31(35)24-15-16-25-28(21-24)33-20-19-32(18-17-22-9-3-1-4-10-22)27-14-8-7-13-26(27)30(33)29(25)23-11-5-2-6-12-23/h1,3-4,7-10,13-16,21,23H,2,5-6,11-12,17-20H2,(H,34,35)
InChIKeyZOMRLSNQMLWWTC-UHFFFAOYSA-N
XLogP7.12
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 11994887) is 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCc1ccccc1)c1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is ZOMRLSNQMLWWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2/c34-31(35)24-15-16-25-28(21-24)33-20-19-32(18-17-22-9-3-1-4-10-22)27-14-8-7-13-26(27)30(33)29(25)23-11-5-2-6-12-23/h1,3-4,7-10,13-16,21,23H,2,5-6,11-12,17-20H2,(H,34,35).
What are the key properties of 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 464.61 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-5-(2-phenylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 11994887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).