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

C24H18N2O2 — CID 90682164

IUPAC3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2c[nH]c3cc(-c4ccc5cc[nH]c5c4)ccc23)c1
InChIInChI=1S/C24H18N2O2/c27-24(28)19-3-1-2-15(10-19)11-20-14-26-23-13-18(6-7-21(20)23)17-5-4-16-8-9-25-22(16)12-17/h1-10,12-14,25-26H,11H2,(H,27,28)
InChIKeyJPWLMUCXXLFQGI-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.61
Rot. Bonds4

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

3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid (PubChem CID 90682164) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid
PubChem CID90682164
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2c[nH]c3cc(-c4ccc5cc[nH]c5c4)ccc23)c1
InChIInChI=1S/C24H18N2O2/c27-24(28)19-3-1-2-15(10-19)11-20-14-26-23-13-18(6-7-21(20)23)17-5-4-16-8-9-25-22(16)12-17/h1-10,12-14,25-26H,11H2,(H,27,28)
InChIKeyJPWLMUCXXLFQGI-UHFFFAOYSA-N
XLogP5.61
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid (CID 90682164) is 3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid is O=C(O)c1cccc(Cc2c[nH]c3cc(-c4ccc5cc[nH]c5c4)ccc23)c1.
What is the InChIKey of 3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid?
The InChIKey is JPWLMUCXXLFQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2/c27-24(28)19-3-1-2-15(10-19)11-20-14-26-23-13-18(6-7-21(20)23)17-5-4-16-8-9-25-22(16)12-17/h1-10,12-14,25-26H,11H2,(H,27,28).
What are the key properties of 3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid?
3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 5.61, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 90682164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).