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

C27H35N3O4S — CID 53057581

IUPAC1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide
SMILESCC(CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C27H35N3O4S/c1-21(22-9-5-4-6-10-22)20-28-35(33,34)24-11-12-25-23(19-24)15-18-30(25)27(32)14-13-26(31)29-16-7-2-3-8-17-29/h4-6,9-12,19,21,28H,2-3,7-8,13-18,20H2,1H3
InChIKeyGJQRSYCLZNVICS-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.84
Rot. Bonds8

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

1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide (PubChem CID 53057581) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide
PubChem CID53057581
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide
SMILESCC(CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C27H35N3O4S/c1-21(22-9-5-4-6-10-22)20-28-35(33,34)24-11-12-25-23(19-24)15-18-30(25)27(32)14-13-26(31)29-16-7-2-3-8-17-29/h4-6,9-12,19,21,28H,2-3,7-8,13-18,20H2,1H3
InChIKeyGJQRSYCLZNVICS-UHFFFAOYSA-N
XLogP3.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-methylphenyl)methyl]-1-(4-oxo-4-piperidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025447
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53057564
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(furan-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 53025616
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 53025638
N-[(4-chlorophenyl)methyl]-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53030615
1-acetyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydroindole-5-sulfonamide
CID 112990869
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-fluoro-4-methylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53025635
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-benzyl-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 53025606
1-(cyclopropanecarbonyl)-N-(3-oxo-3-piperidin-1-ylpropyl)-2,3-dihydroindole-5-sulfonamide
CID 46361248
N-cycloheptyl-1-[4-(4-methylpiperidin-1-yl)-4-oxobutanoyl]-2,3-dihydroindole-5-sulfonamide
CID 53057540

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide (CID 53057581) is 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide is CC(CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide?
The InChIKey is GJQRSYCLZNVICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-21(22-9-5-4-6-10-22)20-28-35(33,34)24-11-12-25-23(19-24)15-18-30(25)27(32)14-13-26(31)29-16-7-2-3-8-17-29/h4-6,9-12,19,21,28H,2-3,7-8,13-18,20H2,1H3.
What are the key properties of 1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide?
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide has a molecular weight of 497.66 g/mol, XLogP of 3.84, 8 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-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 53057581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).