N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C26H31N3O3S — CID 50790981

IUPACN-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C26H31N3O3S/c1-4-32-15-7-14-27-25(31)24-23-20-8-5-6-9-21(20)28(3)26(23)33-17-22(30)29(24)16-19-12-10-18(2)11-13-19/h5-6,8-13,24H,4,7,14-17H2,1-3H3,(H,27,31)
InChIKeyQNOJNCZFQYKGLS-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.21
Rot. Bonds8

About N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50790981) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID50790981
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC NameN-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C26H31N3O3S/c1-4-32-15-7-14-27-25(31)24-23-20-8-5-6-9-21(20)28(3)26(23)33-17-22(30)29(24)16-19-12-10-18(2)11-13-19/h5-6,8-13,24H,4,7,14-17H2,1-3H3,(H,27,31)
InChIKeyQNOJNCZFQYKGLS-UHFFFAOYSA-N
XLogP4.21
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.21
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 N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50790981) is N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc(C)cc1.
What is the InChIKey of N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is QNOJNCZFQYKGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-4-32-15-7-14-27-25(31)24-23-20-8-5-6-9-21(20)28(3)26(23)33-17-22(30)29(24)16-19-12-10-18(2)11-13-19/h5-6,8-13,24H,4,7,14-17H2,1-3H3,(H,27,31).
What are the key properties of N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50790981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).