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

C22H15ClFNO2 — CID 69096916

IUPAC3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2c(-c3ccc(F)cc3)[nH]c3cc(Cl)ccc23)c1
InChIInChI=1S/C22H15ClFNO2/c23-16-6-9-18-19(11-13-2-1-3-15(10-13)22(26)27)21(25-20(18)12-16)14-4-7-17(24)8-5-14/h1-10,12,25H,11H2,(H,26,27)
InChIKeyVBGIXYJLSPDTLR-UHFFFAOYSA-N
MW379.82 g/mol
LogP5.92
Rot. Bonds4

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

3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid (PubChem CID 69096916) has the molecular formula C22H15ClFNO2 and a molecular weight of 379.82 g/mol. Its IUPAC name is 3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid
PubChem CID69096916
Molecular FormulaC22H15ClFNO2
Molecular Weight379.82 g/mol
Exact Mass379.08
IUPAC Name3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2c(-c3ccc(F)cc3)[nH]c3cc(Cl)ccc23)c1
InChIInChI=1S/C22H15ClFNO2/c23-16-6-9-18-19(11-13-2-1-3-15(10-13)22(26)27)21(25-20(18)12-16)14-4-7-17(24)8-5-14/h1-10,12,25H,11H2,(H,26,27)
InChIKeyVBGIXYJLSPDTLR-UHFFFAOYSA-N
XLogP5.92
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid (CID 69096916) is 3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid is O=C(O)c1cccc(Cc2c(-c3ccc(F)cc3)[nH]c3cc(Cl)ccc23)c1.
What is the InChIKey of 3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid?
The InChIKey is VBGIXYJLSPDTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO2/c23-16-6-9-18-19(11-13-2-1-3-15(10-13)22(26)27)21(25-20(18)12-16)14-4-7-17(24)8-5-14/h1-10,12,25H,11H2,(H,26,27).
What are the key properties of 3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid?
3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid has a molecular weight of 379.82 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 69096916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).