1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide

C26H33N3O5S — CID 91919977

IUPAC1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)NCCCC(=O)N3CCC(CCOc4ccccc4)C3)ccc21
InChIInChI=1S/C26H33N3O5S/c1-20(30)29-16-12-22-18-24(9-10-25(22)29)35(32,33)27-14-5-8-26(31)28-15-11-21(19-28)13-17-34-23-6-3-2-4-7-23/h2-4,6-7,9-10,18,21,27H,5,8,11-17,19H2,1H3
InChIKeyHXBPQPNVFJCRIX-UHFFFAOYSA-N
MW499.63 g/mol
LogP2.97
Rot. Bonds10

About 1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide

1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 91919977) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID91919977
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)NCCCC(=O)N3CCC(CCOc4ccccc4)C3)ccc21
InChIInChI=1S/C26H33N3O5S/c1-20(30)29-16-12-22-18-24(9-10-25(22)29)35(32,33)27-14-5-8-26(31)28-15-11-21(19-28)13-17-34-23-6-3-2-4-7-23/h2-4,6-7,9-10,18,21,27H,5,8,11-17,19H2,1H3
InChIKeyHXBPQPNVFJCRIX-UHFFFAOYSA-N
XLogP2.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.97
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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Related Compounds

1-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 30365992
1-acetyl-N-(3-aminobutyl)-2,3-dihydroindole-5-sulfonamide
CID 63253957
1-acetyl-N-(4-aminobutyl)-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 120583725
1-acetyl-N-(3-phenylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 113098326
1-acetyl-N-[3-[benzyl(ethyl)amino]propyl]-2,3-dihydroindole-5-sulfonamide
CID 20851674
1-acetyl-N-(3-pyridin-3-ylpropyl)-2,3-dihydroindole-5-sulfonamide
CID 110400314
1-(cyclopropanecarbonyl)-N-[2-(3-methoxyphenoxy)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 100555023
1-acetyl-N-(2-piperidin-3-ylethyl)-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 119979250
N-[2-(4-tert-butylphenoxy)ethyl]-1-(cyclopropanecarbonyl)-2,3-dihydroindole-5-sulfonamide
CID 100561594
1-acetyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydroindole-5-sulfonamide
CID 112990869
1-acetyl-N-[2-(1-adamantyloxy)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 5301264
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide (CID 91919977) is 1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide is CC(=O)N1CCc2cc(S(=O)(=O)NCCCC(=O)N3CCC(CCOc4ccccc4)C3)ccc21.
What is the InChIKey of 1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is HXBPQPNVFJCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-20(30)29-16-12-22-18-24(9-10-25(22)29)35(32,33)27-14-5-8-26(31)28-15-11-21(19-28)13-17-34-23-6-3-2-4-7-23/h2-4,6-7,9-10,18,21,27H,5,8,11-17,19H2,1H3.
What are the key properties of 1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide?
1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 499.63 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 91919977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).