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

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

4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50791091) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name	4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID	50791091
Molecular Formula	C26H30ClN3O3S
Molecular Weight	500.06 g/mol
Exact Mass	499.17
IUPAC Name	4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILES	CC(C)OCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccccc1Cl
InChI	InChI=1S/C26H30ClN3O3S/c1-17(2)33-14-8-13-28-25(32)24-23-19-10-5-7-12-21(19)29(3)26(23)34-16-22(31)30(24)15-18-9-4-6-11-20(18)27/h4-7,9-12,17,24H,8,13-16H2,1-3H3,(H,28,32)
InChIKey	VQOSHGKGPNGWME-UHFFFAOYSA-N
XLogP	4.94
TPSA	63.57 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50791091) is 4-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The canonical SMILES for 4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CC(C)OCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccccc1Cl.

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

The InChIKey is VQOSHGKGPNGWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3S/c1-17(2)33-14-8-13-28-25(32)24-23-19-10-5-7-12-21(19)29(3)26(23)34-16-22(31)30(24)15-18-9-4-6-11-20(18)27/h4-7,9-12,17,24H,8,13-16H2,1-3H3,(H,28,32).

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

4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 500.06 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50791091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).