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

C30H30N2O2 — CID 11995126

IUPAC5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(Cc1ccccc1)c1ccccc1-3
InChIInChI=1S/C30H30N2O2/c33-30(34)23-15-16-24-27(19-23)32-18-17-31(20-21-9-3-1-4-10-21)26-14-8-7-13-25(26)29(32)28(24)22-11-5-2-6-12-22/h1,3-4,7-10,13-16,19,22H,2,5-6,11-12,17-18,20H2,(H,33,34)
InChIKeyXGOACMWDNFHNOD-UHFFFAOYSA-N
MW450.58 g/mol
LogP7.07
Rot. Bonds4

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

5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 11995126) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID11995126
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(Cc1ccccc1)c1ccccc1-3
InChIInChI=1S/C30H30N2O2/c33-30(34)23-15-16-24-27(19-23)32-18-17-31(20-21-9-3-1-4-10-21)26-14-8-7-13-25(26)29(32)28(24)22-11-5-2-6-12-22/h1,3-4,7-10,13-16,19,22H,2,5-6,11-12,17-18,20H2,(H,33,34)
InChIKeyXGOACMWDNFHNOD-UHFFFAOYSA-N
XLogP7.07
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 11995126) is 5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(Cc1ccccc1)c1ccccc1-3.
What is the InChIKey of 5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is XGOACMWDNFHNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2/c33-30(34)23-15-16-24-27(19-23)32-18-17-31(20-21-9-3-1-4-10-21)26-14-8-7-13-25(26)29(32)28(24)22-11-5-2-6-12-22/h1,3-4,7-10,13-16,19,22H,2,5-6,11-12,17-18,20H2,(H,33,34).
What are the key properties of 5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 450.58 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 11995126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).