13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine

C33H36N2O3S — CID 143764495

About 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine

13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine (PubChem CID 143764495) has the molecular formula C33H36N2O3S and a molecular weight of 540.73 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine.

Molecular Properties

• Compound Name: 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
• PubChem CID: 143764495
• Molecular Formula: C33H36N2O3S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.24
• IUPAC Name: 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
• SMILES: CNC.COc1ccc2c(c1)C=C(c1ccccc1S)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H29NO3S.C2H7N/c1-35-23-12-14-25-21(16-23)15-22(24-9-5-6-10-28(24)36)18-32-27-17-20(31(33)34)11-13-26(27)29(30(25)32)19-7-3-2-4-8-19;1-3-2/h5-6,9-17,19,36H,2-4,7-8,18H2,1H3,(H,33,34);3H,1-2H3
• InChIKey: GWXWPXRJTHZVEB-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 63.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine?

The IUPAC name of 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine (CID 143764495) is 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine.

What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine?

The canonical SMILES for 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine is CNC.COc1ccc2c(c1)C=C(c1ccccc1S)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine?

The InChIKey is GWXWPXRJTHZVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3S.C2H7N/c1-35-23-12-14-25-21(16-23)15-22(24-9-5-6-10-28(24)36)18-32-27-17-20(31(33)34)11-13-26(27)29(30(25)32)19-7-3-2-4-8-19;1-3-2/h5-6,9-17,19,36H,2-4,7-8,18H2,1H3,(H,33,34);3H,1-2H3.

What are the key properties of 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine?

13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine has a molecular weight of 540.73 g/mol, XLogP of 7.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 143764495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).