1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide

C26H33N3O4S — CID 53057564

IUPAC1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H33N3O4S/c1-2-20-7-9-22(10-8-20)27-34(32,33)23-11-12-24-21(19-23)15-18-29(24)26(31)14-13-25(30)28-16-5-3-4-6-17-28/h7-12,19,27H,2-6,13-18H2,1H3
InChIKeyJMDWJDOXYBKOGF-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.12
Rot. Bonds7

About 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide

1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide (PubChem CID 53057564) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide
PubChem CID53057564
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H33N3O4S/c1-2-20-7-9-22(10-8-20)27-34(32,33)23-11-12-24-21(19-23)15-18-29(24)26(31)14-13-25(30)28-16-5-3-4-6-17-28/h7-12,19,27H,2-6,13-18H2,1H3
InChIKeyJMDWJDOXYBKOGF-UHFFFAOYSA-N
XLogP4.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-fluoro-4-methylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53025635
N-[(4-methylphenyl)methyl]-1-(4-oxo-4-piperidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025447
N-(4-methoxyphenyl)-1-(4-morpholin-4-yl-4-oxobutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025542
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-methylbutyl)-2,3-dihydroindole-5-sulfonamide
CID 53025625
N-(2-methoxyethyl)-1-(4-oxo-4-piperidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025463
N-[(4-chlorophenyl)methyl]-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53030615
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide
CID 53057581
1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025637
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 53025638
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53004989
N-(4-ethylphenyl)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248111
4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864322

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide (CID 53057564) is 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide is CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide?
The InChIKey is JMDWJDOXYBKOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-2-20-7-9-22(10-8-20)27-34(32,33)23-11-12-24-21(19-23)15-18-29(24)26(31)14-13-25(30)28-16-5-3-4-6-17-28/h7-12,19,27H,2-6,13-18H2,1H3.
What are the key properties of 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide?
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide has a molecular weight of 483.63 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 53057564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).