4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C27H24ClN3O3S — CID 46337987

About 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 46337987) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• PubChem CID: 46337987
• Molecular Formula: C27H24ClN3O3S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.12
• IUPAC Name: 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• SMILES: COc1ccccc1CNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C27H24ClN3O3S/c1-30-21-12-5-4-11-20(21)24-25(26(33)29-15-17-8-3-6-13-22(17)34-2)31(23(32)16-35-27(24)30)19-10-7-9-18(28)14-19/h3-14,25H,15-16H2,1-2H3,(H,29,33)
• InChIKey: SOQOZJIFIFDJFV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The IUPAC name of 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 46337987) is 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

What is the SMILES notation for 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The canonical SMILES for 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccccc1CNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1cccc(Cl)c1.

What is the InChIKey of 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The InChIKey is SOQOZJIFIFDJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-30-21-12-5-4-11-20(21)24-25(26(33)29-15-17-8-3-6-13-22(17)34-2)31(23(32)16-35-27(24)30)19-10-7-9-18(28)14-19/h3-14,25H,15-16H2,1-2H3,(H,29,33).

What are the key properties of 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 506.03 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 46337987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).