3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C19H12F3NO2 — CID 167092328

IUPAC3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESC#Cc1c(C(=O)O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C19H12F3NO2/c1-2-14-15-8-3-4-9-16(15)23(17(14)18(24)25)11-12-6-5-7-13(10-12)19(20,21)22/h1,3-10H,11H2,(H,24,25)
InChIKeyOOELHENPFFZATM-UHFFFAOYSA-N
MW343.30 g/mol
LogP4.39
Rot. Bonds3

About 3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 167092328) has the molecular formula C19H12F3NO2 and a molecular weight of 343.30 g/mol. Its IUPAC name is 3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID167092328
Molecular FormulaC19H12F3NO2
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESC#Cc1c(C(=O)O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C19H12F3NO2/c1-2-14-15-8-3-4-9-16(15)23(17(14)18(24)25)11-12-6-5-7-13(10-12)19(20,21)22/h1,3-10H,11H2,(H,24,25)
InChIKeyOOELHENPFFZATM-UHFFFAOYSA-N
XLogP4.39
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 59066240
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066261
3-methoxy-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one
CID 142438224
ethyl 3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676755
8-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174414627
1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid
CID 158253261
1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole
CID 162539598
1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone
CID 178072281
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 167092328) is 3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is C#Cc1c(C(=O)O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of 3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is OOELHENPFFZATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO2/c1-2-14-15-8-3-4-9-16(15)23(17(14)18(24)25)11-12-6-5-7-13(10-12)19(20,21)22/h1,3-10H,11H2,(H,24,25).
What are the key properties of 3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 343.30 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 167092328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).