3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid

C16H11ClFNO2 — CID 102670073

IUPAC3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3cc(F)ccc32)c(Cl)c1
InChIInChI=1S/C16H11ClFNO2/c17-14-8-11(16(20)21)1-2-12(14)9-19-6-5-10-7-13(18)3-4-15(10)19/h1-8H,9H2,(H,20,21)
InChIKeyZVXZCAIKNLWSRB-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.18
Rot. Bonds3

About 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid

3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid (PubChem CID 102670073) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
PubChem CID102670073
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3cc(F)ccc32)c(Cl)c1
InChIInChI=1S/C16H11ClFNO2/c17-14-8-11(16(20)21)1-2-12(14)9-19-6-5-10-7-13(18)3-4-15(10)19/h1-8H,9H2,(H,20,21)
InChIKeyZVXZCAIKNLWSRB-UHFFFAOYSA-N
XLogP4.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile
CID 102670377
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 102766222
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid
CID 107908248
1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid
CID 103047013
1-[(2-bromo-4-fluorophenyl)methyl]-5-fluoroindole
CID 63851490
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113388
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid
CID 65317256
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
1-[(2-chloro-5-fluorophenyl)methyl]-5-methylindole
CID 102620300

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid (CID 102670073) is 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc3cc(F)ccc32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid?
The InChIKey is ZVXZCAIKNLWSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c17-14-8-11(16(20)21)1-2-12(14)9-19-6-5-10-7-13(18)3-4-15(10)19/h1-8H,9H2,(H,20,21).
What are the key properties of 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid?
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid has a molecular weight of 303.72 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 102670073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).