4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid

C20H17ClF2N2O3 — CID 155516908

IUPAC4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2c(Cl)cc(C(F)F)cc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17ClF2N2O3/c1-10(11-3-5-12(6-4-11)20(27)28)24-19(26)17-9-14-15(21)7-13(18(22)23)8-16(14)25(17)2/h3-10,18H,1-2H3,(H,24,26)(H,27,28)/t10-/m1/s1
InChIKeyPHUYSWNQUZMOCF-SNVBAGLBSA-N
MW406.82 g/mol
LogP4.96
Rot. Bonds5

About 4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid

4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155516908) has the molecular formula C20H17ClF2N2O3 and a molecular weight of 406.82 g/mol. Its IUPAC name is 4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID155516908
Molecular FormulaC20H17ClF2N2O3
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2c(Cl)cc(C(F)F)cc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17ClF2N2O3/c1-10(11-3-5-12(6-4-11)20(27)28)24-19(26)17-9-14-15(21)7-13(18(22)23)8-16(14)25(17)2/h3-10,18H,1-2H3,(H,24,26)(H,27,28)/t10-/m1/s1
InChIKeyPHUYSWNQUZMOCF-SNVBAGLBSA-N
XLogP4.96
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]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-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid (CID 155516908) is 4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cc2c(Cl)cc(C(F)F)cc2n1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is PHUYSWNQUZMOCF-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3/c1-10(11-3-5-12(6-4-11)20(27)28)24-19(26)17-9-14-15(21)7-13(18(22)23)8-16(14)25(17)2/h3-10,18H,1-2H3,(H,24,26)(H,27,28)/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 406.82 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155516908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).