4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid

C17H14FNO2 — CID 107908248

IUPAC4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid
SMILESCc1ccc2c(ccn2Cc2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C17H14FNO2/c1-11-2-5-16-12(8-11)6-7-19(16)10-13-9-14(18)3-4-15(13)17(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyQPEZUEAIKVJHCD-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.84
Rot. Bonds3

About 4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid

4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid (PubChem CID 107908248) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid
PubChem CID107908248
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid
SMILESCc1ccc2c(ccn2Cc2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C17H14FNO2/c1-11-2-5-16-12(8-11)6-7-19(16)10-13-9-14(18)3-4-15(13)17(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyQPEZUEAIKVJHCD-UHFFFAOYSA-N
XLogP3.84
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-fluoro-2-[(5-methylindol-1-yl)methyl]phenyl]methanamine
CID 64764833
1-[(2-chloro-5-fluorophenyl)methyl]-5-methylindole
CID 102620300
5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 80731244
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
CID 102670073
4-fluoro-3-[(5-methylindol-1-yl)methyl]benzamide
CID 116622998
4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114014668
1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole
CID 106870004
2-ethyl-4-fluorobenzoic acid
CID 22101376
4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 104651148
2-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63880241
1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole
CID 116546647
1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920699

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid (CID 107908248) is 4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid is Cc1ccc2c(ccn2Cc2cc(F)ccc2C(=O)O)c1.
What is the InChIKey of 4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid?
The InChIKey is QPEZUEAIKVJHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-11-2-5-16-12(8-11)6-7-19(16)10-13-9-14(18)3-4-15(13)17(20)21/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid?
4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid has a molecular weight of 283.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 107908248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).