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

C26H31N3O4S — CID 20942648

IUPACN-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccccc1OC
InChIInChI=1S/C26H31N3O4S/c1-4-33-15-9-14-27-25(31)24-23-19-11-6-7-12-20(19)28(2)26(23)34-17-22(30)29(24)16-18-10-5-8-13-21(18)32-3/h5-8,10-13,24H,4,9,14-17H2,1-3H3,(H,27,31)
InChIKeyWLKHAKDZVLQCCM-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.91
Rot. Bonds9

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

N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 20942648) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID20942648
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccccc1OC
InChIInChI=1S/C26H31N3O4S/c1-4-33-15-9-14-27-25(31)24-23-19-11-6-7-12-20(19)28(2)26(23)34-17-22(30)29(24)16-18-10-5-8-13-21(18)32-3/h5-8,10-13,24H,4,9,14-17H2,1-3H3,(H,27,31)
InChIKeyWLKHAKDZVLQCCM-UHFFFAOYSA-N
XLogP3.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.91
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 N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 20942648) is N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccccc1OC.
What is the InChIKey of N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is WLKHAKDZVLQCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-4-33-15-9-14-27-25(31)24-23-19-11-6-7-12-20(19)28(2)26(23)34-17-22(30)29(24)16-18-10-5-8-13-21(18)32-3/h5-8,10-13,24H,4,9,14-17H2,1-3H3,(H,27,31).
What are the key properties of N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 20942648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).