4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide

C30H34N2O3S — CID 24825404

IUPAC4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(=O)CC)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C30H34N2O3S/c1-3-5-6-9-22-12-18-25(19-13-22)36(34,35)31-21-20-27-26-10-7-8-11-28(26)32-30(27)24-16-14-23(15-17-24)29(33)4-2/h7-8,10-19,31-32H,3-6,9,20-21H2,1-2H3
InChIKeyDMZOJBDTAGOAIV-UHFFFAOYSA-N
MW502.68 g/mol
LogP6.68
Rot. Bonds12

About 4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide

4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide (PubChem CID 24825404) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is 4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
PubChem CID24825404
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Name4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(=O)CC)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C30H34N2O3S/c1-3-5-6-9-22-12-18-25(19-13-22)36(34,35)31-21-20-27-26-10-7-8-11-28(26)32-30(27)24-16-14-23(15-17-24)29(33)4-2/h7-8,10-19,31-32H,3-6,9,20-21H2,1-2H3
InChIKeyDMZOJBDTAGOAIV-UHFFFAOYSA-N
XLogP6.68
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825383
4-(4-butylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825385
4-pentyl-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825402
N-{2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825403
Tryptamine sulfonamide, 37j
CID 24825405
4-(3-phenyl-1H-indol-2-yl)benzenesulfonamide
CID 10236948
4-(3-p-tolyl-1H-indol-2-yl)benzenesulfonamide
CID 10406349
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid diethylamide
CID 18914272
N-(4-(3-phenyl-1H-indol-2-yl)phenylsulfonyl)acetamide
CID 44586804
(E)-N-hydroxy-3-[4-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide
CID 118712701
(E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide
CID 118712703
[1-Benzenesulfonyl-4-(2-dimethylamino-ethyl)-1H-indol-2-yl]-phenyl-methanone
CID 9867475

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide (CID 24825404) is 4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(=O)CC)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is DMZOJBDTAGOAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-3-5-6-9-22-12-18-25(19-13-22)36(34,35)31-21-20-27-26-10-7-8-11-28(26)32-30(27)24-16-14-23(15-17-24)29(33)4-2/h7-8,10-19,31-32H,3-6,9,20-21H2,1-2H3.
What are the key properties of 4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 502.68 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-N-[2-[2-(4-propanoylphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 24825404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).