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

C19H13ClF3NO4 — CID 71655553

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF3NO4/c1-28-12-6-7-15-13(8-12)14(9-16(25)26)17(19(21,22)23)24(15)18(27)10-2-4-11(20)5-3-10/h2-8H,9H2,1H3,(H,25,26)
InChIKeyKDIVDXIRWHFVLU-UHFFFAOYSA-N
MW411.76 g/mol
LogP4.64
Rot. Bonds4

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid (PubChem CID 71655553) has the molecular formula C19H13ClF3NO4 and a molecular weight of 411.76 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid
PubChem CID71655553
Molecular FormulaC19H13ClF3NO4
Molecular Weight411.76 g/mol
Exact Mass411.05
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF3NO4/c1-28-12-6-7-15-13(8-12)14(9-16(25)26)17(19(21,22)23)24(15)18(27)10-2-4-11(20)5-3-10/h2-8H,9H2,1H3,(H,25,26)
InChIKeyKDIVDXIRWHFVLU-UHFFFAOYSA-N
XLogP4.64
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid (CID 71655553) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C(F)(F)F)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid?
The InChIKey is KDIVDXIRWHFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO4/c1-28-12-6-7-15-13(8-12)14(9-16(25)26)17(19(21,22)23)24(15)18(27)10-2-4-11(20)5-3-10/h2-8H,9H2,1H3,(H,25,26).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid has a molecular weight of 411.76 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-(trifluoromethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 71655553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).