13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride

C59H69ClN6O6S2 — CID 159584879

About 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride

13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride (PubChem CID 159584879) has the molecular formula C59H69ClN6O6S2 and a molecular weight of 1057.82 g/mol. Its IUPAC name is 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride
• PubChem CID: 159584879
• Molecular Formula: C59H69ClN6O6S2
• Molecular Weight: 1057.82 g/mol
• Exact Mass: 1056.44
• IUPAC Name: 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CC(=O)N1CCSCC1)c1ccccc1-3.Cl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CC(=O)N1CCSCC1)c1ccccc1-3
• InChI: InChI=1S/C30H35N3O3S.C29H33N3O3S.ClH/c1-36-30(35)22-11-12-23-26(19-22)33-14-13-32(20-27(34)31-15-17-37-18-16-31)25-10-6-5-9-24(25)29(33)28(23)21-7-3-2-4-8-21;33-26(30-14-16-36-17-15-30)19-31-12-13-32-25-18-21(29(34)35)10-11-22(25)27(20-6-2-1-3-7-20)28(32)23-8-4-5-9-24(23)31;/h5-6,9-12,19,21H,2-4,7-8,13-18,20H2,1H3;4-5,8-11,18,20H,1-3,6-7,12-17,19H2,(H,34,35);1H
• InChIKey: BKTUCORMTXBEEL-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.82
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride?

The IUPAC name of 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride (CID 159584879) is 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride.

What is the SMILES notation for 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride?

The canonical SMILES for 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CC(=O)N1CCSCC1)c1ccccc1-3.Cl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CC(=O)N1CCSCC1)c1ccccc1-3.

What is the InChIKey of 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride?

The InChIKey is BKTUCORMTXBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S.C29H33N3O3S.ClH/c1-36-30(35)22-11-12-23-26(19-22)33-14-13-32(20-27(34)31-15-17-37-18-16-31)25-10-6-5-9-24(25)29(33)28(23)21-7-3-2-4-8-21;33-26(30-14-16-36-17-15-30)19-31-12-13-32-25-18-21(29(34)35)10-11-22(25)27(20-6-2-1-3-7-20)28(32)23-8-4-5-9-24(23)31;/h5-6,9-12,19,21H,2-4,7-8,13-18,20H2,1H3;4-5,8-11,18,20H,1-3,6-7,12-17,19H2,(H,34,35);1H.

What are the key properties of 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride?

13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride has a molecular weight of 1057.82 g/mol, XLogP of 11.41, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride is sourced from PubChem (CID 159584879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).