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

C27H33N3O4S — CID 50791037

IUPAC4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C27H33N3O4S/c1-5-33-20-13-11-19(12-14-20)30-23(31)17-35-27-24(21-9-6-7-10-22(21)29(27)4)25(30)26(32)28-15-8-16-34-18(2)3/h6-7,9-14,18,25H,5,8,15-17H2,1-4H3,(H,28,32)
InChIKeyMLXMUJMYKPCRRO-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.69
Rot. Bonds9

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

4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50791037) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID50791037
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C27H33N3O4S/c1-5-33-20-13-11-19(12-14-20)30-23(31)17-35-27-24(21-9-6-7-10-22(21)29(27)4)25(30)26(32)28-15-8-16-34-18(2)3/h6-7,9-14,18,25H,5,8,15-17H2,1-4H3,(H,28,32)
InChIKeyMLXMUJMYKPCRRO-UHFFFAOYSA-N
XLogP4.69
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.69
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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Related Compounds

(5S)-4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749235
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
4-(2,4-dimethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50790996
ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate
CID 92749012
(5R)-4-(5-chloro-2-methoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749222
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
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
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
(5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749090
(5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749062
(5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749000
N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791084

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-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-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50791037) is 4-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCOc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCCCOC(C)C)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is MLXMUJMYKPCRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-5-33-20-13-11-19(12-14-20)30-23(31)17-35-27-24(21-9-6-7-10-22(21)29(27)4)25(30)26(32)28-15-8-16-34-18(2)3/h6-7,9-14,18,25H,5,8,15-17H2,1-4H3,(H,28,32).
What are the key properties of 4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50791037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).