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

C24H19NO4 — CID 46882046

IUPAC3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc3ccn(Cc4cccc(C(=O)O)c4)c3c2)c1
InChIInChI=1S/C24H19NO4/c26-23(27)20-5-1-3-16(12-20)11-17-7-8-19-9-10-25(22(19)14-17)15-18-4-2-6-21(13-18)24(28)29/h1-10,12-14H,11,15H2,(H,26,27)(H,28,29)
InChIKeyCDQZCZAGICCBJA-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.68
Rot. Bonds6

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

3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid (PubChem CID 46882046) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid
PubChem CID46882046
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc3ccn(Cc4cccc(C(=O)O)c4)c3c2)c1
InChIInChI=1S/C24H19NO4/c26-23(27)20-5-1-3-16(12-20)11-17-7-8-19-9-10-25(22(19)14-17)15-18-4-2-6-21(13-18)24(28)29/h1-10,12-14H,11,15H2,(H,26,27)(H,28,29)
InChIKeyCDQZCZAGICCBJA-UHFFFAOYSA-N
XLogP4.68
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.68
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)methyl]indol-6-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid (CID 46882046) is 3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid is O=C(O)c1cccc(Cc2ccc3ccn(Cc4cccc(C(=O)O)c4)c3c2)c1.
What is the InChIKey of 3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid?
The InChIKey is CDQZCZAGICCBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c26-23(27)20-5-1-3-16(12-20)11-17-7-8-19-9-10-25(22(19)14-17)15-18-4-2-6-21(13-18)24(28)29/h1-10,12-14H,11,15H2,(H,26,27)(H,28,29).
What are the key properties of 3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid?
3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3-carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid is sourced from PubChem (CID 46882046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).