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

C26H30ClN3O3S — CID 71172135

IUPAC4-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCC(C)OCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O3S/c1-17(2)33-14-6-13-28-25(32)24-23-20-7-4-5-8-21(20)29(3)26(23)34-16-22(31)30(24)15-18-9-11-19(27)12-10-18/h4-5,7-12,17,24H,6,13-16H2,1-3H3,(H,28,32)
InChIKeyRSTZKGZWLZNGGG-UHFFFAOYSA-N
MW500.06 g/mol
LogP4.94
Rot. Bonds8

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

4-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 71172135) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID71172135
Molecular FormulaC26H30ClN3O3S
Molecular Weight500.06 g/mol
Exact Mass499.17
IUPAC Name4-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCC(C)OCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O3S/c1-17(2)33-14-6-13-28-25(32)24-23-20-7-4-5-8-21(20)29(3)26(23)34-16-22(31)30(24)15-18-9-11-19(27)12-10-18/h4-5,7-12,17,24H,6,13-16H2,1-3H3,(H,28,32)
InChIKeyRSTZKGZWLZNGGG-UHFFFAOYSA-N
XLogP4.94
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.06
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-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-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 71172135) is 4-[(4-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-[(4-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-[(4-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)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is RSTZKGZWLZNGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3S/c1-17(2)33-14-6-13-28-25(32)24-23-20-7-4-5-8-21(20)29(3)26(23)34-16-22(31)30(24)15-18-9-11-19(27)12-10-18/h4-5,7-12,17,24H,6,13-16H2,1-3H3,(H,28,32).
What are the key properties of 4-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-[(4-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-[(4-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 71172135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).