4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid

C19H18FNO2 — CID 53212403

IUPAC4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C19H18FNO2/c20-17-9-3-1-6-15(17)13-21-12-14(7-5-11-19(22)23)16-8-2-4-10-18(16)21/h1-4,6,8-10,12H,5,7,11,13H2,(H,22,23)
InChIKeyPJOPULHFOWGXRP-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.24
Rot. Bonds6

About 4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid

4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid (PubChem CID 53212403) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid
PubChem CID53212403
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C19H18FNO2/c20-17-9-3-1-6-15(17)13-21-12-14(7-5-11-19(22)23)16-8-2-4-10-18(16)21/h1-4,6,8-10,12H,5,7,11,13H2,(H,22,23)
InChIKeyPJOPULHFOWGXRP-UHFFFAOYSA-N
XLogP4.24
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)butanamide
CID 164781458
3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 20899970
6-[1-[(2-fluorophenyl)methyl]indol-3-yl]-1-(oxolan-2-yl)hexan-3-one;molecular hydrogen
CID 154688189
1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal
CID 154688095
4-[1-(2-methoxyethyl)indol-3-yl]butanoic acid
CID 43246925
3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
CID 20899972
4-[1-(cyclobutylmethyl)indol-3-yl]butanoic acid
CID 65458314
4-[1-[3-(dimethylamino)propyl]indol-3-yl]butanoic acid
CID 114525705
3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 20899973
3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 43825874
2-[6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]acetic acid
CID 45274855
N-[2-(cyclohexen-1-yl)ethyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide
CID 20899982

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid (CID 53212403) is 4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid is O=C(O)CCCc1cn(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid?
The InChIKey is PJOPULHFOWGXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c20-17-9-3-1-6-15(17)13-21-12-14(7-5-11-19(22)23)16-8-2-4-10-18(16)21/h1-4,6,8-10,12H,5,7,11,13H2,(H,22,23).
What are the key properties of 4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid?
4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid has a molecular weight of 311.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 53212403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).