3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide

C32H39N3O3S — CID 58615587

IUPAC3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(NC(=O)CC(C)C)c3)[nH]c3ccccc23)cc1
InChIInChI=1S/C32H39N3O3S/c1-4-5-6-10-24-15-17-27(18-16-24)39(37,38)33-20-19-29-28-13-7-8-14-30(28)35-32(29)25-11-9-12-26(22-25)34-31(36)21-23(2)3/h7-9,11-18,22-23,33,35H,4-6,10,19-21H2,1-3H3,(H,34,36)
InChIKeyNDTMXESVKFCGST-UHFFFAOYSA-N
MW545.75 g/mol
LogP7.07
Rot. Bonds13

About 3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide

3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide (PubChem CID 58615587) has the molecular formula C32H39N3O3S and a molecular weight of 545.75 g/mol. Its IUPAC name is 3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide
PubChem CID58615587
Molecular FormulaC32H39N3O3S
Molecular Weight545.75 g/mol
Exact Mass545.27
IUPAC Name3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(NC(=O)CC(C)C)c3)[nH]c3ccccc23)cc1
InChIInChI=1S/C32H39N3O3S/c1-4-5-6-10-24-15-17-27(18-16-24)39(37,38)33-20-19-29-28-13-7-8-14-30(28)35-32(29)25-11-9-12-26(22-25)34-31(36)21-23(2)3/h7-9,11-18,22-23,33,35H,4-6,10,19-21H2,1-3H3,(H,34,36)
InChIKeyNDTMXESVKFCGST-UHFFFAOYSA-N
XLogP7.07
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide
CID 58615620
4-pentyl-N-[2-[2-[3-(1-phenylethenylamino)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 11713843
3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid
CID 11625805
N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide
CID 58615581
N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
CID 58615595
N-[4-(2-phenylethylsulfamoyl)phenyl]heptanamide
CID 54790596
N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-phenylbenzenesulfonamide
CID 24825401
2-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid
CID 141150284
4-hexyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 84558138
N-[3-(butylsulfamoyl)phenyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 39058628
N-[3-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 17388137
4-[4-(dimethylamino)phenyl]-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 58615561

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide (CID 58615587) is 3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(NC(=O)CC(C)C)c3)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide?
The InChIKey is NDTMXESVKFCGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3S/c1-4-5-6-10-24-15-17-27(18-16-24)39(37,38)33-20-19-29-28-13-7-8-14-30(28)35-32(29)25-11-9-12-26(22-25)34-31(36)21-23(2)3/h7-9,11-18,22-23,33,35H,4-6,10,19-21H2,1-3H3,(H,34,36).
What are the key properties of 3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide?
3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide has a molecular weight of 545.75 g/mol, XLogP of 7.07, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide is sourced from PubChem (CID 58615587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).