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

C33H32FN5O4S — CID 71699762

IUPAC5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(S(=O)(=O)Nc3ccccn3)cc1)n2Cc1ccccc1F
InChIInChI=1S/C33H32FN5O4S/c1-33(2,3)20-31(40)36-25-13-16-28-23(18-25)19-29(39(28)21-22-8-4-5-9-27(22)34)32(41)37-24-11-14-26(15-12-24)44(42,43)38-30-10-6-7-17-35-30/h4-19H,20-21H2,1-3H3,(H,35,38)(H,36,40)(H,37,41)
InChIKeyHGYJNSIZEYZNPM-UHFFFAOYSA-N
MW613.72 g/mol
LogP6.65
Rot. Bonds9

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

5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide (PubChem CID 71699762) has the molecular formula C33H32FN5O4S and a molecular weight of 613.72 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
PubChem CID71699762
Molecular FormulaC33H32FN5O4S
Molecular Weight613.72 g/mol
Exact Mass613.22
IUPAC Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(S(=O)(=O)Nc3ccccn3)cc1)n2Cc1ccccc1F
InChIInChI=1S/C33H32FN5O4S/c1-33(2,3)20-31(40)36-25-13-16-28-23(18-25)19-29(39(28)21-22-8-4-5-9-27(22)34)32(41)37-24-11-14-26(15-12-24)44(42,43)38-30-10-6-7-17-35-30/h4-19H,20-21H2,1-3H3,(H,35,38)(H,36,40)(H,37,41)
InChIKeyHGYJNSIZEYZNPM-UHFFFAOYSA-N
XLogP6.65
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide (CID 71699762) is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(S(=O)(=O)Nc3ccccn3)cc1)n2Cc1ccccc1F.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide?
The InChIKey is HGYJNSIZEYZNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O4S/c1-33(2,3)20-31(40)36-25-13-16-28-23(18-25)19-29(39(28)21-22-8-4-5-9-27(22)34)32(41)37-24-11-14-26(15-12-24)44(42,43)38-30-10-6-7-17-35-30/h4-19H,20-21H2,1-3H3,(H,35,38)(H,36,40)(H,37,41).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide?
5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide has a molecular weight of 613.72 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 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-[4-(pyridin-2-ylsulfamoyl)phenyl]indole-2-carboxamide is sourced from PubChem (CID 71699762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).