5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid

C22H15ClFNO2 — CID 159373042

IUPAC5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H15ClFNO2/c23-17-3-2-15(20(13-17)22(26)27)11-14-1-8-21-16(12-14)9-10-25(21)19-6-4-18(24)5-7-19/h1-10,12-13H,11H2,(H,26,27)
InChIKeyYUWPHVRMWXFQLC-UHFFFAOYSA-N
MW379.82 g/mol
LogP5.71
Rot. Bonds4

About 5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid

5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid (PubChem CID 159373042) has the molecular formula C22H15ClFNO2 and a molecular weight of 379.82 g/mol. Its IUPAC name is 5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid
PubChem CID159373042
Molecular FormulaC22H15ClFNO2
Molecular Weight379.82 g/mol
Exact Mass379.08
IUPAC Name5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H15ClFNO2/c23-17-3-2-15(20(13-17)22(26)27)11-14-1-8-21-16(12-14)9-10-25(21)19-6-4-18(24)5-7-19/h1-10,12-13H,11H2,(H,26,27)
InChIKeyYUWPHVRMWXFQLC-UHFFFAOYSA-N
XLogP5.71
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid
CID 161316029
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 162053058
5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid
CID 158840079
5-cyclopropyl-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 160606410
4-(5-fluoroindol-1-yl)benzoic acid
CID 56689281
5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 161345289
[1-(4-fluorophenyl)indol-5-yl]-phenylmethanone
CID 134096101
2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]acetic acid
CID 151859382
5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate
CID 161355988

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid?
The IUPAC name of 5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid (CID 159373042) is 5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid is O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccc(F)cc2)c1.
What is the InChIKey of 5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid?
The InChIKey is YUWPHVRMWXFQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO2/c23-17-3-2-15(20(13-17)22(26)27)11-14-1-8-21-16(12-14)9-10-25(21)19-6-4-18(24)5-7-19/h1-10,12-13H,11H2,(H,26,27).
What are the key properties of 5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid?
5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid has a molecular weight of 379.82 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid is sourced from PubChem (CID 159373042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).