13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C32H35N3O5 — CID 58940680

About 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 58940680) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• PubChem CID: 58940680
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• SMILES: O=C(CC1CCOCC1)NNC(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
• InChI: InChI=1S/C32H35N3O5/c36-28(16-20-12-14-40-15-13-20)33-34-31(37)24-17-22-8-4-5-9-25(22)30-29(21-6-2-1-3-7-21)26-11-10-23(32(38)39)18-27(26)35(30)19-24/h4-5,8-11,17-18,20-21H,1-3,6-7,12-16,19H2,(H,33,36)(H,34,37)(H,38,39)
• InChIKey: CDXWXDOVRWBLQK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The IUPAC name of 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 58940680) is 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

What is the SMILES notation for 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The canonical SMILES for 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is O=C(CC1CCOCC1)NNC(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.

What is the InChIKey of 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The InChIKey is CDXWXDOVRWBLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c36-28(16-20-12-14-40-15-13-20)33-34-31(37)24-17-22-8-4-5-9-25(22)30-29(21-6-2-1-3-7-21)26-11-10-23(32(38)39)18-27(26)35(30)19-24/h4-5,8-11,17-18,20-21H,1-3,6-7,12-16,19H2,(H,33,36)(H,34,37)(H,38,39).

What are the key properties of 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 541.65 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 58940680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).