4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid

C25H16ClFN2O2 — CID 91936956

IUPAC4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H16ClFN2O2/c26-21-7-10-23-20(11-19(13-28)17-3-5-18(6-4-17)25(30)31)15-29(24(23)12-21)14-16-1-8-22(27)9-2-16/h1-12,15H,14H2,(H,30,31)/b19-11+
InChIKeyKOJRGZHWAHYXMU-YBFXNURJSA-N
MW430.87 g/mol
LogP6.24
Rot. Bonds5

About 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid

4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid (PubChem CID 91936956) has the molecular formula C25H16ClFN2O2 and a molecular weight of 430.87 g/mol. Its IUPAC name is 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid
PubChem CID91936956
Molecular FormulaC25H16ClFN2O2
Molecular Weight430.87 g/mol
Exact Mass430.09
IUPAC Name4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H16ClFN2O2/c26-21-7-10-23-20(11-19(13-28)17-3-5-18(6-4-17)25(30)31)15-29(24(23)12-21)14-16-1-8-22(27)9-2-16/h1-12,15H,14H2,(H,30,31)/b19-11+
InChIKeyKOJRGZHWAHYXMU-YBFXNURJSA-N
XLogP6.24
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid (CID 91936956) is 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid is N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid?
The InChIKey is KOJRGZHWAHYXMU-YBFXNURJSA-N. The full InChI is InChI=1S/C25H16ClFN2O2/c26-21-7-10-23-20(11-19(13-28)17-3-5-18(6-4-17)25(30)31)15-29(24(23)12-21)14-16-1-8-22(27)9-2-16/h1-12,15H,14H2,(H,30,31)/b19-11+.
What are the key properties of 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid?
4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid has a molecular weight of 430.87 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 91936956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).