3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid

C23H17NO4 — CID 46882048

IUPAC3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc3ccn(-c4cccc(C(=O)O)c4)c3c2)c1
InChIInChI=1S/C23H17NO4/c25-22(26)18-4-1-3-15(12-18)11-16-7-8-17-9-10-24(21(17)13-16)20-6-2-5-19(14-20)23(27)28/h1-10,12-14H,11H2,(H,25,26)(H,27,28)
InChIKeySLZIDYIHHMHOJF-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.62
Rot. Bonds5

About 3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid

3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid (PubChem CID 46882048) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid
PubChem CID46882048
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc3ccn(-c4cccc(C(=O)O)c4)c3c2)c1
InChIInChI=1S/C23H17NO4/c25-22(26)18-4-1-3-15(12-18)11-16-7-8-17-9-10-24(21(17)13-16)20-6-2-5-19(14-20)23(27)28/h1-10,12-14H,11H2,(H,25,26)(H,27,28)
InChIKeySLZIDYIHHMHOJF-UHFFFAOYSA-N
XLogP4.62
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid (CID 46882048) is 3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid is O=C(O)c1cccc(Cc2ccc3ccn(-c4cccc(C(=O)O)c4)c3c2)c1.
What is the InChIKey of 3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid?
The InChIKey is SLZIDYIHHMHOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c25-22(26)18-4-1-3-15(12-18)11-16-7-8-17-9-10-24(21(17)13-16)20-6-2-5-19(14-20)23(27)28/h1-10,12-14H,11H2,(H,25,26)(H,27,28).
What are the key properties of 3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid?
3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-carboxyphenyl)indol-6-yl]methyl]benzoic acid is sourced from PubChem (CID 46882048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).