2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid

C29H30F3N5O4 — CID 175810413

IUPAC2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1NC(=O)C(C)n1cc(C)c2ccc(C(=O)NC)cc21
InChIInChI=1S/C29H30F3N5O4/c1-5-20(28(40)41)22-8-6-18(15-36-11-10-25(35-36)29(30,31)32)12-23(22)34-26(38)17(3)37-14-16(2)21-9-7-19(13-24(21)37)27(39)33-4/h6-14,17,20H,5,15H2,1-4H3,(H,33,39)(H,34,38)(H,40,41)
InChIKeyMACDDRQRDCJTDA-UHFFFAOYSA-N
MW569.58 g/mol
LogP5.35
Rot. Bonds9

About 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid

2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid (PubChem CID 175810413) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid
PubChem CID175810413
Molecular FormulaC29H30F3N5O4
Molecular Weight569.58 g/mol
Exact Mass569.22
IUPAC Name2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1NC(=O)C(C)n1cc(C)c2ccc(C(=O)NC)cc21
InChIInChI=1S/C29H30F3N5O4/c1-5-20(28(40)41)22-8-6-18(15-36-11-10-25(35-36)29(30,31)32)12-23(22)34-26(38)17(3)37-14-16(2)21-9-7-19(13-24(21)37)27(39)33-4/h6-14,17,20H,5,15H2,1-4H3,(H,33,39)(H,34,38)(H,40,41)
InChIKeyMACDDRQRDCJTDA-UHFFFAOYSA-N
XLogP5.35
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
The IUPAC name of 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid (CID 175810413) is 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
The canonical SMILES for 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1NC(=O)C(C)n1cc(C)c2ccc(C(=O)NC)cc21.
What is the InChIKey of 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
The InChIKey is MACDDRQRDCJTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-5-20(28(40)41)22-8-6-18(15-36-11-10-25(35-36)29(30,31)32)12-23(22)34-26(38)17(3)37-14-16(2)21-9-7-19(13-24(21)37)27(39)33-4/h6-14,17,20H,5,15H2,1-4H3,(H,33,39)(H,34,38)(H,40,41).
What are the key properties of 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid has a molecular weight of 569.58 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 175810413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).