4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid

C29H28FN3O4 — CID 22144657

IUPAC4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(C(=O)O)cc1)n2Cc1ccccc1F
InChIInChI=1S/C29H28FN3O4/c1-29(2,3)16-26(34)31-22-12-13-24-20(14-22)15-25(33(24)17-19-6-4-5-7-23(19)30)27(35)32-21-10-8-18(9-11-21)28(36)37/h4-15H,16-17H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyUFBZYOGTDHEOJB-UHFFFAOYSA-N
MW501.56 g/mol
LogP6.15
Rot. Bonds7

About 4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid

4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid (PubChem CID 22144657) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid
PubChem CID22144657
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC Name4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(C(=O)O)cc1)n2Cc1ccccc1F
InChIInChI=1S/C29H28FN3O4/c1-29(2,3)16-26(34)31-22-12-13-24-20(14-22)15-25(33(24)17-19-6-4-5-7-23(19)30)27(35)32-21-10-8-18(9-11-21)28(36)37/h4-15H,16-17H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyUFBZYOGTDHEOJB-UHFFFAOYSA-N
XLogP6.15
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid (CID 22144657) is 4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(C(=O)O)cc1)n2Cc1ccccc1F.
What is the InChIKey of 4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid?
The InChIKey is UFBZYOGTDHEOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-29(2,3)16-26(34)31-22-12-13-24-20(14-22)15-25(33(24)17-19-6-4-5-7-23(19)30)27(35)32-21-10-8-18(9-11-21)28(36)37/h4-15H,16-17H2,1-3H3,(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid?
4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid has a molecular weight of 501.56 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 22144657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).