3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C27H22F3NO3 — CID 10298549

IUPAC3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3NO3/c28-27(29,30)20-5-3-4-18(14-20)15-31-23-7-2-1-6-22(23)24(25(31)26(32)33)19-10-12-21(13-11-19)34-16-17-8-9-17/h1-7,10-14,17H,8-9,15-16H2,(H,32,33)
InChIKeyDIDFOVCJFGSLPG-UHFFFAOYSA-N
MW465.47 g/mol
LogP6.86
Rot. Bonds7

About 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 10298549) has the molecular formula C27H22F3NO3 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID10298549
Molecular FormulaC27H22F3NO3
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3NO3/c28-27(29,30)20-5-3-4-18(14-20)15-31-23-7-2-1-6-22(23)24(25(31)26(32)33)19-10-12-21(13-11-19)34-16-17-8-9-17/h1-7,10-14,17H,8-9,15-16H2,(H,32,33)
InChIKeyDIDFOVCJFGSLPG-UHFFFAOYSA-N
XLogP6.86
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tiplasinin
CID 6450819
(3-carbamimidoylphenyl)methyl 5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxylate
CID 11082011
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
2-(4-Benzyloxy-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275451
1-(3-(4-Phenoxyphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 46868337
[4-[2-[7-(2-Methoxycarbonyl-5-phenylmethoxyindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 9831523
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183682
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183687
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,5-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183689

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 10298549) is 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is DIDFOVCJFGSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO3/c28-27(29,30)20-5-3-4-18(14-20)15-31-23-7-2-1-6-22(23)24(25(31)26(32)33)19-10-12-21(13-11-19)34-16-17-8-9-17/h1-7,10-14,17H,8-9,15-16H2,(H,32,33).
What are the key properties of 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 465.47 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10298549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).