2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid

C25H20ClF3N2O2 — CID 19796590

IUPAC2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
SMILESO=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H20ClF3N2O2/c26-19-10-8-16(9-11-19)14-31-15-21(20-6-1-2-7-22(20)31)23(24(32)33)30-13-17-4-3-5-18(12-17)25(27,28)29/h1-12,15,23,30H,13-14H2,(H,32,33)
InChIKeyAHTLFTVWADPHFK-UHFFFAOYSA-N
MW472.89 g/mol
LogP6.28
Rot. Bonds7

About 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid (PubChem CID 19796590) has the molecular formula C25H20ClF3N2O2 and a molecular weight of 472.89 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
PubChem CID19796590
Molecular FormulaC25H20ClF3N2O2
Molecular Weight472.89 g/mol
Exact Mass472.12
IUPAC Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
SMILESO=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H20ClF3N2O2/c26-19-10-8-16(9-11-19)14-31-15-21(20-6-1-2-7-22(20)31)23(24(32)33)30-13-17-4-3-5-18(12-17)25(27,28)29/h1-12,15,23,30H,13-14H2,(H,32,33)
InChIKeyAHTLFTVWADPHFK-UHFFFAOYSA-N
XLogP6.28
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid (CID 19796590) is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid is O=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid?
The InChIKey is AHTLFTVWADPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O2/c26-19-10-8-16(9-11-19)14-31-15-21(20-6-1-2-7-22(20)31)23(24(32)33)30-13-17-4-3-5-18(12-17)25(27,28)29/h1-12,15,23,30H,13-14H2,(H,32,33).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid?
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid has a molecular weight of 472.89 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid is sourced from PubChem (CID 19796590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).