4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C27H32ClN3O4S — CID 71172164

About 4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 71172164) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is 4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• PubChem CID: 71172164
• Molecular Formula: C27H32ClN3O4S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.18
• IUPAC Name: 4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• SMILES: COc1cc(Cl)c(C)cc1N1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCCCOC(C)C
• InChI: InChI=1S/C27H32ClN3O4S/c1-16(2)35-12-8-11-29-26(33)25-24-18-9-6-7-10-20(18)30(4)27(24)36-15-23(32)31(25)21-13-17(3)19(28)14-22(21)34-5/h6-7,9-10,13-14,16,25H,8,11-12,15H2,1-5H3,(H,29,33)
• InChIKey: HOQHCJKHEJHIBW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 71172164) is 4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

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

The canonical SMILES for 4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1cc(Cl)c(C)cc1N1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCCCOC(C)C.

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

The InChIKey is HOQHCJKHEJHIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-16(2)35-12-8-11-29-26(33)25-24-18-9-6-7-10-20(18)30(4)27(24)36-15-23(32)31(25)21-13-17(3)19(28)14-22(21)34-5/h6-7,9-10,13-14,16,25H,8,11-12,15H2,1-5H3,(H,29,33).

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

4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 530.09 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 71172164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).