2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid

C21H15ClF3NO4 — CID 102233490

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(/C=C/C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3NO4/c1-30-14-6-7-17-15(10-14)16(11-19(27)28)18(8-9-21(23,24)25)26(17)20(29)12-2-4-13(22)5-3-12/h2-10H,11H2,1H3,(H,27,28)/b9-8+
InChIKeyUGAKATOYCUJDPK-CMDGGOBGSA-N
MW437.80 g/mol
LogP5.19
Rot. Bonds5

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid (PubChem CID 102233490) has the molecular formula C21H15ClF3NO4 and a molecular weight of 437.80 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid
PubChem CID102233490
Molecular FormulaC21H15ClF3NO4
Molecular Weight437.80 g/mol
Exact Mass437.06
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(/C=C/C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3NO4/c1-30-14-6-7-17-15(10-14)16(11-19(27)28)18(8-9-21(23,24)25)26(17)20(29)12-2-4-13(22)5-3-12/h2-10H,11H2,1H3,(H,27,28)/b9-8+
InChIKeyUGAKATOYCUJDPK-CMDGGOBGSA-N
XLogP5.19
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.80
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid (CID 102233490) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(/C=C/C(F)(F)F)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid?
The InChIKey is UGAKATOYCUJDPK-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H15ClF3NO4/c1-30-14-6-7-17-15(10-14)16(11-19(27)28)18(8-9-21(23,24)25)26(17)20(29)12-2-4-13(22)5-3-12/h2-10H,11H2,1H3,(H,27,28)/b9-8+.
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid has a molecular weight of 437.80 g/mol, XLogP of 5.19, 5 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-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid is sourced from PubChem (CID 102233490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).