N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide

C32H37FN4O4S — CID 23573445

IUPACN-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
SMILESCCCCS(=O)(=O)Nc1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C32H37FN4O4S/c1-5-6-17-42(40,41)36-25-13-11-24(12-14-25)35-31(39)29-19-23-18-26(34-30(38)20-32(2,3)4)15-16-28(23)37(29)21-22-9-7-8-10-27(22)33/h7-16,18-19,36H,5-6,17,20-21H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyCCSHKPDMPXAKFW-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.00
Rot. Bonds11

About N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide

N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide (PubChem CID 23573445) has the molecular formula C32H37FN4O4S and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
PubChem CID23573445
Molecular FormulaC32H37FN4O4S
Molecular Weight592.74 g/mol
Exact Mass592.25
IUPAC NameN-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
SMILESCCCCS(=O)(=O)Nc1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C32H37FN4O4S/c1-5-6-17-42(40,41)36-25-13-11-24(12-14-25)35-31(39)29-19-23-18-26(34-30(38)20-32(2,3)4)15-16-28(23)37(29)21-22-9-7-8-10-27(22)33/h7-16,18-19,36H,5-6,17,20-21H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyCCSHKPDMPXAKFW-UHFFFAOYSA-N
XLogP7.00
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ECE Inhibitor, 6
CID 10226317
N-(Cyclopropylsulfonyl)-1-(2,5-Difluorobenzyl)-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxamide
CID 56593147
N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226549
N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitro-phenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25227113
ECE Inhibitor, 11
CID 11505649
ECE Inhibitor, 10
CID 71699762
ECE Inhibitor, 14
CID 71699763
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide
CID 71449289
1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide
CID 71456408
N-cyclopropylsulfonyl-6-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 156016547
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-N-ethylsulfonyl-2-phenylindole-6-carboxamide
CID 11283333
N-benzylsulfonyl-3-cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-indole-6-carboxamide
CID 11318934

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The IUPAC name of N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide (CID 23573445) is N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The canonical SMILES for N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide is CCCCS(=O)(=O)Nc1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1.
What is the InChIKey of N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The InChIKey is CCSHKPDMPXAKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O4S/c1-5-6-17-42(40,41)36-25-13-11-24(12-14-25)35-31(39)29-19-23-18-26(34-30(38)20-32(2,3)4)15-16-28(23)37(29)21-22-9-7-8-10-27(22)33/h7-16,18-19,36H,5-6,17,20-21H2,1-4H3,(H,34,38)(H,35,39).
What are the key properties of N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 7.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 23573445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).