1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid

C25H24FNO3 — CID 130234230

IUPAC1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid
SMILESCCC(=O)O.COc1cc(-c2cn(Cc3ccccc3)c3ccccc23)ccc1F
InChIInChI=1S/C22H18FNO.C3H6O2/c1-25-22-13-17(11-12-20(22)23)19-15-24(14-16-7-3-2-4-8-16)21-10-6-5-9-18(19)21;1-2-3(4)5/h2-13,15H,14H2,1H3;2H2,1H3,(H,4,5)
InChIKeyBUUSBOUOSXDEFI-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.99
Rot. Bonds5

About 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid

1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid (PubChem CID 130234230) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid.

Molecular Properties

Compound Name1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid
PubChem CID130234230
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid
SMILESCCC(=O)O.COc1cc(-c2cn(Cc3ccccc3)c3ccccc23)ccc1F
InChIInChI=1S/C22H18FNO.C3H6O2/c1-25-22-13-17(11-12-20(22)23)19-15-24(14-16-7-3-2-4-8-16)21-10-6-5-9-18(19)21;1-2-3(4)5/h2-13,15H,14H2,1H3;2H2,1H3,(H,4,5)
InChIKeyBUUSBOUOSXDEFI-UHFFFAOYSA-N
XLogP5.99
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
1-benzyl-3-(3,5-dimethoxyphenyl)indole
CID 66552988
1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole
CID 66552989
1-benzyl-3-(1-benzyl-5,6-dimethoxyindol-3-yl)-5,6-dimethoxyindole
CID 25140580
1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole
CID 70702189
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]indol-3-yl]ethanone
CID 95922052
3-(4-chlorophenyl)-5-[(3-methoxyphenyl)methyl]pyrazolo[4,3-c]quinoline
CID 2137227
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203
1-(1-benzylindol-3-yl)ethanimine;propanoic acid
CID 144937842
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate
CID 141254418

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid?
The IUPAC name of 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid (CID 130234230) is 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid.
What is the SMILES notation for 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid?
The canonical SMILES for 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid is CCC(=O)O.COc1cc(-c2cn(Cc3ccccc3)c3ccccc23)ccc1F.
What is the InChIKey of 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid?
The InChIKey is BUUSBOUOSXDEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO.C3H6O2/c1-25-22-13-17(11-12-20(22)23)19-15-24(14-16-7-3-2-4-8-16)21-10-6-5-9-18(19)21;1-2-3(4)5/h2-13,15H,14H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid?
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid has a molecular weight of 405.47 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid is sourced from PubChem (CID 130234230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).