4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid

C24H25F3N2O2 — CID 169209622

IUPAC4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H25F3N2O2/c1-14-9-15(2)22-19(7-8-28-22)20(14)10-18-11-29(13-24(25,26)27)12-21(18)16-3-5-17(6-4-16)23(30)31/h3-9,18,21,28H,10-13H2,1-2H3,(H,30,31)/t18-,21+/m1/s1
InChIKeyYYHVKKQROQECGQ-NQIIRXRSSA-N
MW430.47 g/mol
LogP5.30
Rot. Bonds5

About 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid

4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 169209622) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid
PubChem CID169209622
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H25F3N2O2/c1-14-9-15(2)22-19(7-8-28-22)20(14)10-18-11-29(13-24(25,26)27)12-21(18)16-3-5-17(6-4-16)23(30)31/h3-9,18,21,28H,10-13H2,1-2H3,(H,30,31)/t18-,21+/m1/s1
InChIKeyYYHVKKQROQECGQ-NQIIRXRSSA-N
XLogP5.30
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic 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 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid (CID 169209622) is 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid is Cc1cc(C)c2[nH]ccc2c1C[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is YYHVKKQROQECGQ-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c1-14-9-15(2)22-19(7-8-28-22)20(14)10-18-11-29(13-24(25,26)27)12-21(18)16-3-5-17(6-4-16)23(30)31/h3-9,18,21,28H,10-13H2,1-2H3,(H,30,31)/t18-,21+/m1/s1.
What are the key properties of 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 430.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 169209622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).