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

C26H20ClF3NO4- — CID 20976332

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate
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)/p-1
InChIKeyQCJCTBYPQVDFTG-UHFFFAOYSA-M
MW502.90 g/mol
LogP4.84
Rot. Bonds5

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate (PubChem CID 20976332) has the molecular formula C26H20ClF3NO4- and a molecular weight of 502.90 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate
PubChem CID20976332
Molecular FormulaC26H20ClF3NO4-
Molecular Weight502.90 g/mol
Exact Mass502.10
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate
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)/p-1
InChIKeyQCJCTBYPQVDFTG-UHFFFAOYSA-M
XLogP4.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]acetate?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate (CID 20976332) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate 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]acetate?
The InChIKey is QCJCTBYPQVDFTG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[3-(trifluoromethyl)phenyl]-2H-indol-3-yl]acetate has a molecular weight of 502.90 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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]acetate is sourced from PubChem (CID 20976332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).