2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid

C25H21F3N2O3 — CID 54427132

IUPAC2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
SMILESO=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccccc2)c2ccc(O)cc12
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)18-8-4-7-17(11-18)13-29-23(24(32)33)21-15-30(14-16-5-2-1-3-6-16)22-10-9-19(31)12-20(21)22/h1-12,15,23,29,31H,13-14H2,(H,32,33)
InChIKeyWEWSDDJUQUYHTL-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.33
Rot. Bonds7

About 2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid

2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid (PubChem CID 54427132) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
PubChem CID54427132
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
SMILESO=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccccc2)c2ccc(O)cc12
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)18-8-4-7-17(11-18)13-29-23(24(32)33)21-15-30(14-16-5-2-1-3-6-16)22-10-9-19(31)12-20(21)22/h1-12,15,23,29,31H,13-14H2,(H,32,33)
InChIKeyWEWSDDJUQUYHTL-UHFFFAOYSA-N
XLogP5.33
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 19796590
ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
CID 67883986
2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride
CID 67883855
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 57248001
3-(1-ethylindol-3-yl)-3-(3-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42801362
5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 174226668
1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide
CID 166984640
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 98926907
2-[1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
CID 43192351
(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926939
(3S)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926938

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid?
The IUPAC name of 2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid (CID 54427132) is 2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid?
The canonical SMILES for 2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid is O=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccccc2)c2ccc(O)cc12.
What is the InChIKey of 2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid?
The InChIKey is WEWSDDJUQUYHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c26-25(27,28)18-8-4-7-17(11-18)13-29-23(24(32)33)21-15-30(14-16-5-2-1-3-6-16)22-10-9-19(31)12-20(21)22/h1-12,15,23,29,31H,13-14H2,(H,32,33).
What are the key properties of 2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid?
2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid has a molecular weight of 454.45 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid is sourced from PubChem (CID 54427132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).