2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid

C26H21ClF3NO4 — CID 20976333

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)(c1cccc(C(F)(F)F)c1)C(C)N2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClF3NO4/c1-15-25(14-23(32)33,17-4-3-5-18(12-17)26(28,29)30)21-13-20(35-2)10-11-22(21)31(15)24(34)16-6-8-19(27)9-7-16/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeyQCJCTBYPQVDFTG-UHFFFAOYSA-N
MW503.90 g/mol
LogP6.18
Rot. Bonds5

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid (PubChem CID 20976333) has the molecular formula C26H21ClF3NO4 and a molecular weight of 503.90 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid
PubChem CID20976333
Molecular FormulaC26H21ClF3NO4
Molecular Weight503.90 g/mol
Exact Mass503.11
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)(c1cccc(C(F)(F)F)c1)C(C)N2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClF3NO4/c1-15-25(14-23(32)33,17-4-3-5-18(12-17)26(28,29)30)21-13-20(35-2)10-11-22(21)31(15)24(34)16-6-8-19(27)9-7-16/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeyQCJCTBYPQVDFTG-UHFFFAOYSA-N
XLogP6.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.90
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid (CID 20976333) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid is COc1ccc2c(c1)C(CC(=O)O)(c1cccc(C(F)(F)F)c1)C(C)N2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid?
The InChIKey is QCJCTBYPQVDFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO4/c1-15-25(14-23(32)33,17-4-3-5-18(12-17)26(28,29)30)21-13-20(35-2)10-11-22(21)31(15)24(34)16-6-8-19(27)9-7-16/h3-13,15H,14H2,1-2H3,(H,32,33).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid has a molecular weight of 503.90 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 20976333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).