13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid

C30H35NO5 — CID 143923203

About 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid

13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid (PubChem CID 143923203) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid.

Molecular Properties

• Compound Name: 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
• PubChem CID: 143923203
• Molecular Formula: C30H35NO5
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.25
• IUPAC Name: 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
• SMILES: COc1ccc2c(c1)CC(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C30H35NO5/c1-30(2,3)36-29(34)19-10-12-24-25(16-19)31-17-21(28(32)33)14-20-15-22(35-4)11-13-23(20)27(31)26(24)18-8-6-5-7-9-18/h10-13,15-16,18,21H,5-9,14,17H2,1-4H3,(H,32,33)
• InChIKey: VSGFVULJIIBESO-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid?

The IUPAC name of 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid (CID 143923203) is 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid.

What is the SMILES notation for 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid?

The canonical SMILES for 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid is COc1ccc2c(c1)CC(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.

What is the InChIKey of 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid?

The InChIKey is VSGFVULJIIBESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-30(2,3)36-29(34)19-10-12-24-25(16-19)31-17-21(28(32)33)14-20-15-22(35-4)11-13-23(20)27(31)26(24)18-8-6-5-7-9-18/h10-13,15-16,18,21H,5-9,14,17H2,1-4H3,(H,32,33).

What are the key properties of 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid?

13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid has a molecular weight of 489.61 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid is sourced from PubChem (CID 143923203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).