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

C25H18F3NO2 — CID 59066240

IUPAC3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(/C=C/c2ccccc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3NO2/c26-25(27,28)19-10-6-9-18(15-19)16-29-22-12-5-4-11-20(22)21(23(29)24(30)31)14-13-17-7-2-1-3-8-17/h1-15H,16H2,(H,30,31)/b14-13+
InChIKeyNZRSPLUPDPKADP-BUHFOSPRSA-N
MW421.42 g/mol
LogP6.58
Rot. Bonds5

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

3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 59066240) has the molecular formula C25H18F3NO2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID59066240
Molecular FormulaC25H18F3NO2
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(/C=C/c2ccccc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3NO2/c26-25(27,28)19-10-6-9-18(15-19)16-29-22-12-5-4-11-20(22)21(23(29)24(30)31)14-13-17-7-2-1-3-8-17/h1-15H,16H2,(H,30,31)/b14-13+
InChIKeyNZRSPLUPDPKADP-BUHFOSPRSA-N
XLogP6.58
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid with MolForge

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Related Compounds

3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 167092328
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
1-[(E)-2-phenylethenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 121264659
ethyl 3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676755
3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid
CID 126292046
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 59066240) is 3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1c(/C=C/c2ccccc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is NZRSPLUPDPKADP-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H18F3NO2/c26-25(27,28)19-10-6-9-18(15-19)16-29-22-12-5-4-11-20(22)21(23(29)24(30)31)14-13-17-7-2-1-3-8-17/h1-15H,16H2,(H,30,31)/b14-13+.
What are the key properties of 3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 421.42 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 59066240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).