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

C35H34FN5O5S — CID 11505649

IUPAC5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c1)n2Cc1ccccc1F
InChIInChI=1S/C35H34FN5O5S/c1-35(2,3)20-32(42)38-27-13-16-30-24(18-27)19-31(41(30)21-23-7-4-5-10-29(23)36)34(44)40-26-9-6-8-22(17-26)33(43)39-25-11-14-28(15-12-25)47(37,45)46/h4-19H,20-21H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H2,37,45,46)
InChIKeyPTOMITCDMBEDLZ-UHFFFAOYSA-N
MW655.75 g/mol
LogP6.36
Rot. Bonds9

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

5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide (PubChem CID 11505649) has the molecular formula C35H34FN5O5S and a molecular weight of 655.75 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide
PubChem CID11505649
Molecular FormulaC35H34FN5O5S
Molecular Weight655.75 g/mol
Exact Mass655.23
IUPAC Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c1)n2Cc1ccccc1F
InChIInChI=1S/C35H34FN5O5S/c1-35(2,3)20-32(42)38-27-13-16-30-24(18-27)19-31(41(30)21-23-7-4-5-10-29(23)36)34(44)40-26-9-6-8-22(17-26)33(43)39-25-11-14-28(15-12-25)47(37,45)46/h4-19H,20-21H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H2,37,45,46)
InChIKeyPTOMITCDMBEDLZ-UHFFFAOYSA-N
XLogP6.36
TPSA152.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ECE Inhibitor, 6
CID 10226317
ECE Inhibitor, 10
CID 71699762
ECE Inhibitor, 14
CID 71699763
N-benzylsulfonyl-3-cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-indole-6-carboxamide
CID 11318934
1-(2,6-Difluoro-benzyl)-5-(3,3-dimethyl-butyrylamino)-1H-indole-2-carboxylic acid phenylamide
CID 12068597
5-(4,4-Dimethyl-pentanoylamino)-1-(2-fluoro-benzyl)-1H-indole-2-carboxylic acid phenylamide
CID 22144624
N-{4-[(Dimethylamino)carbonyl]phenyl}-5-[(3,3-dimethylbutanoyl)amino]-1-(2-fluorobenzyl)-1H-indole-2-carboxamide
CID 22144662
1-(2-Fluoro-benzyl)-5-[2-(1-methyl-cyclopentyl)-acetylamino]-1H-indole-2-carboxylic acid phenylamide
CID 22144668
1-Cyclohexylmethyl-5-(3,3-dimethyl-butyrylamino)-1H-indole-2-carboxylic acid phenylamide
CID 23573393
5-(3,3-Dimethyl-butyrylamino)-1-(2-trifluoromethyl-benzyl)-1H-indole-2-carboxylic acid phenylamide
CID 23573412
N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
CID 23573445
5-(3,3-Dimethyl-butyrylamino)-1-(2-fluoro-benzyl)-1H-indole-2-carboxylic acid (4-carbamoyl-phenyl)-amide
CID 23573446

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide (CID 11505649) is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c1)n2Cc1ccccc1F.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide?
The InChIKey is PTOMITCDMBEDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O5S/c1-35(2,3)20-32(42)38-27-13-16-30-24(18-27)19-31(41(30)21-23-7-4-5-10-29(23)36)34(44)40-26-9-6-8-22(17-26)33(43)39-25-11-14-28(15-12-25)47(37,45)46/h4-19H,20-21H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H2,37,45,46).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide?
5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide has a molecular weight of 655.75 g/mol, XLogP of 6.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[3-[(4-sulfamoylphenyl)carbamoyl]phenyl]indole-2-carboxamide is sourced from PubChem (CID 11505649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).