1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid

C23H18FNO3 — CID 130234249

IUPAC1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)ccc1F
InChIInChI=1S/C23H18FNO3/c1-28-20-13-16(11-12-18(20)24)21-17-9-5-6-10-19(17)25(22(21)23(26)27)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,26,27)
InChIKeyLNHPDVUOKNMNGW-UHFFFAOYSA-N
MW375.40 g/mol
LogP5.20
Rot. Bonds5

About 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid

1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid (PubChem CID 130234249) has the molecular formula C23H18FNO3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
PubChem CID130234249
Molecular FormulaC23H18FNO3
Molecular Weight375.40 g/mol
Exact Mass375.13
IUPAC Name1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)ccc1F
InChIInChI=1S/C23H18FNO3/c1-28-20-13-16(11-12-18(20)24)21-17-9-5-6-10-19(17)25(22(21)23(26)27)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,26,27)
InChIKeyLNHPDVUOKNMNGW-UHFFFAOYSA-N
XLogP5.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.40
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid (CID 130234249) is 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid is COc1cc(-c2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)ccc1F.
What is the InChIKey of 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid?
The InChIKey is LNHPDVUOKNMNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3/c1-28-20-13-16(11-12-18(20)24)21-17-9-5-6-10-19(17)25(22(21)23(26)27)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,26,27).
What are the key properties of 1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid?
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 5.20, 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-2-carboxylic acid is sourced from PubChem (CID 130234249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).