5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide

C52H70N6O10S3 — CID 158818071

IUPAC5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NCCC2CCOCC2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12.Cc1c(C(=O)NCCC2CCOCC2)n(S(=O)(=O)c2ccccc2)c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C29H37N3O6S2.C23H33N3O4S/c1-22-26-21-25(39(34,35)31-17-7-2-3-8-18-31)11-12-27(26)32(40(36,37)24-9-5-4-6-10-24)28(22)29(33)30-16-13-23-14-19-38-20-15-23;1-17-20-16-19(31(28,29)26-12-4-2-3-5-13-26)6-7-21(20)25-22(17)23(27)24-11-8-18-9-14-30-15-10-18/h4-6,9-12,21,23H,2-3,7-8,13-20H2,1H3,(H,30,33);6-7,16,18,25H,2-5,8-15H2,1H3,(H,24,27)
InChIKeyIVNDURSMRZTEMH-UHFFFAOYSA-N
MW1035.36 g/mol
LogP7.89
Rot. Bonds14

About 5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide

5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide (PubChem CID 158818071) has the molecular formula C52H70N6O10S3 and a molecular weight of 1035.36 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide
PubChem CID158818071
Molecular FormulaC52H70N6O10S3
Molecular Weight1035.36 g/mol
Exact Mass1034.43
IUPAC Name5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NCCC2CCOCC2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12.Cc1c(C(=O)NCCC2CCOCC2)n(S(=O)(=O)c2ccccc2)c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C29H37N3O6S2.C23H33N3O4S/c1-22-26-21-25(39(34,35)31-17-7-2-3-8-18-31)11-12-27(26)32(40(36,37)24-9-5-4-6-10-24)28(22)29(33)30-16-13-23-14-19-38-20-15-23;1-17-20-16-19(31(28,29)26-12-4-2-3-5-13-26)6-7-21(20)25-22(17)23(27)24-11-8-18-9-14-30-15-10-18/h4-6,9-12,21,23H,2-3,7-8,13-20H2,1H3,(H,30,33);6-7,16,18,25H,2-5,8-15H2,1H3,(H,24,27)
InChIKeyIVNDURSMRZTEMH-UHFFFAOYSA-N
XLogP7.89
TPSA206.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.36
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 11683177
[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone
CID 11574955
6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 46372035
5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 70985408
2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium
CID 5086035
6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide
CID 22427069
6-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 15996678
6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 22427070
4-(azepan-1-ylsulfonyl)-N-(oxolan-3-ylmethyl)benzamide
CID 55659470
N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
CID 20967939
N-[2-(oxan-4-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71454790
6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 20967890

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide (CID 158818071) is 5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide is Cc1c(C(=O)NCCC2CCOCC2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12.Cc1c(C(=O)NCCC2CCOCC2)n(S(=O)(=O)c2ccccc2)c2ccc(S(=O)(=O)N3CCCCCC3)cc12.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is IVNDURSMRZTEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6S2.C23H33N3O4S/c1-22-26-21-25(39(34,35)31-17-7-2-3-8-18-31)11-12-27(26)32(40(36,37)24-9-5-4-6-10-24)28(22)29(33)30-16-13-23-14-19-38-20-15-23;1-17-20-16-19(31(28,29)26-12-4-2-3-5-13-26)6-7-21(20)25-22(17)23(27)24-11-8-18-9-14-30-15-10-18/h4-6,9-12,21,23H,2-3,7-8,13-20H2,1H3,(H,30,33);6-7,16,18,25H,2-5,8-15H2,1H3,(H,24,27).
What are the key properties of 5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide?
5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 1035.36 g/mol, XLogP of 7.89, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 158818071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).