2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid

C27H27F3N2O2 — CID 19796658

IUPAC2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid
SMILESCC1(CC(=O)O)c2ccccc2N(Cc2ccccc2)C1CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N2O2/c1-26(15-25(33)34)22-12-5-6-13-23(22)32(18-19-8-3-2-4-9-19)24(26)17-31-16-20-10-7-11-21(14-20)27(28,29)30/h2-14,24,31H,15-18H2,1H3,(H,33,34)
InChIKeyBODLEFXTZSFHAD-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.62
Rot. Bonds8

About 2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid

2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid (PubChem CID 19796658) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid
PubChem CID19796658
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid
SMILESCC1(CC(=O)O)c2ccccc2N(Cc2ccccc2)C1CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N2O2/c1-26(15-25(33)34)22-12-5-6-13-23(22)32(18-19-8-3-2-4-9-19)24(26)17-31-16-20-10-7-11-21(14-20)27(28,29)30/h2-14,24,31H,15-18H2,1H3,(H,33,34)
InChIKeyBODLEFXTZSFHAD-UHFFFAOYSA-N
XLogP5.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1,3-dimethyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid
CID 19796717
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
2-[4-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-4-yl]acetic acid
CID 115064644
1-(1,4-dimethylpiperazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
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2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
CID 103232638
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 62338817
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
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(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
CID 162546062
1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 66683745

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid (CID 19796658) is 2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid is CC1(CC(=O)O)c2ccccc2N(Cc2ccccc2)C1CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid?
The InChIKey is BODLEFXTZSFHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-26(15-25(33)34)22-12-5-6-13-23(22)32(18-19-8-3-2-4-9-19)24(26)17-31-16-20-10-7-11-21(14-20)27(28,29)30/h2-14,24,31H,15-18H2,1H3,(H,33,34).
What are the key properties of 2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid?
2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid has a molecular weight of 468.52 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-methyl-2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 19796658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).