3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid

C18H16FNO2 — CID 43825874

IUPAC3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C18H16FNO2/c19-15-5-3-4-13(10-15)11-20-12-14(8-9-18(21)22)16-6-1-2-7-17(16)20/h1-7,10,12H,8-9,11H2,(H,21,22)
InChIKeyYGCAKVPCKBMPQU-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.85
Rot. Bonds5

About 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid

3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 43825874) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
PubChem CID43825874
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C18H16FNO2/c19-15-5-3-4-13(10-15)11-20-12-14(8-9-18(21)22)16-6-1-2-7-17(16)20/h1-7,10,12H,8-9,11H2,(H,21,22)
InChIKeyYGCAKVPCKBMPQU-UHFFFAOYSA-N
XLogP3.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 87584825
4-[1-[(3-fluorophenyl)methyl]indol-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 154688026
2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
CID 28599779
[1-[(3-fluorophenyl)methyl]indol-3-yl]-naphthalen-1-ylmethanone
CID 134811800
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4141723
4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid
CID 53212403
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
2-(1-benzylindol-3-yl)ethanol
CID 13134935
3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid
CID 23090084
3-[1-(cyclopropylmethyl)indol-3-yl]propanoic acid
CID 63937608
1-[(3-fluorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]indole
CID 5077989
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid (CID 43825874) is 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid is O=C(O)CCc1cn(Cc2cccc(F)c2)c2ccccc12.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is YGCAKVPCKBMPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c19-15-5-3-4-13(10-15)11-20-12-14(8-9-18(21)22)16-6-1-2-7-17(16)20/h1-7,10,12H,8-9,11H2,(H,21,22).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid?
3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 297.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 43825874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).