4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid

C20H16ClF3N2O4 — CID 155542308

IUPAC4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2cc(Cl)cc(OC(F)(F)F)c2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16ClF3N2O4/c1-10(11-3-5-12(6-4-11)19(28)29)25-18(27)15-8-13-7-14(21)9-16(17(13)26(15)2)30-20(22,23)24/h3-10H,1-2H3,(H,25,27)(H,28,29)/t10-/m1/s1
InChIKeyVSLCFWLTLPPLSP-SNVBAGLBSA-N
MW440.81 g/mol
LogP4.92
Rot. Bonds5

About 4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid

4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155542308) has the molecular formula C20H16ClF3N2O4 and a molecular weight of 440.81 g/mol. Its IUPAC name is 4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID155542308
Molecular FormulaC20H16ClF3N2O4
Molecular Weight440.81 g/mol
Exact Mass440.08
IUPAC Name4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2cc(Cl)cc(OC(F)(F)F)c2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16ClF3N2O4/c1-10(11-3-5-12(6-4-11)19(28)29)25-18(27)15-8-13-7-14(21)9-16(17(13)26(15)2)30-20(22,23)24/h3-10H,1-2H3,(H,25,27)(H,28,29)/t10-/m1/s1
InChIKeyVSLCFWLTLPPLSP-SNVBAGLBSA-N
XLogP4.92
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid (CID 155542308) is 4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cc2cc(Cl)cc(OC(F)(F)F)c2n1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is VSLCFWLTLPPLSP-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4/c1-10(11-3-5-12(6-4-11)19(28)29)25-18(27)15-8-13-7-14(21)9-16(17(13)26(15)2)30-20(22,23)24/h3-10H,1-2H3,(H,25,27)(H,28,29)/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 440.81 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[5-chloro-1-methyl-7-(trifluoromethoxy)indole-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155542308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).