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

C29H37N3O4S — CID 71172133

IUPAC4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOc1ccc(CCN2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C29H37N3O4S/c1-5-35-22-13-11-21(12-14-22)15-17-32-25(33)19-37-29-26(23-9-6-7-10-24(23)31(29)4)27(32)28(34)30-16-8-18-36-20(2)3/h6-7,9-14,20,27H,5,8,15-19H2,1-4H3,(H,30,34)
InChIKeyWWZHIXKTTGQZQT-UHFFFAOYSA-N
MW523.70 g/mol
LogP4.73
Rot. Bonds11

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

4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 71172133) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID71172133
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOc1ccc(CCN2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C29H37N3O4S/c1-5-35-22-13-11-21(12-14-22)15-17-32-25(33)19-37-29-26(23-9-6-7-10-24(23)31(29)4)27(32)28(34)30-16-8-18-36-20(2)3/h6-7,9-14,20,27H,5,8,15-19H2,1-4H3,(H,30,34)
InChIKeyWWZHIXKTTGQZQT-UHFFFAOYSA-N
XLogP4.73
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(4-ethoxyphenyl)ethyl]-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-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 71172133) is 4-[2-(4-ethoxyphenyl)ethyl]-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-(4-ethoxyphenyl)ethyl]-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-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCOc1ccc(CCN2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCCCOC(C)C)cc1.
What is the InChIKey of 4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is WWZHIXKTTGQZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-5-35-22-13-11-21(12-14-22)15-17-32-25(33)19-37-29-26(23-9-6-7-10-24(23)31(29)4)27(32)28(34)30-16-8-18-36-20(2)3/h6-7,9-14,20,27H,5,8,15-19H2,1-4H3,(H,30,34).
What are the key properties of 4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 71172133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).