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

C25H20N2O2 — CID 90682167

IUPAC3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid
SMILESCn1ccc2ccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)cc21
InChIInChI=1S/C25H20N2O2/c1-26-11-9-18-5-7-20(14-23(18)26)21-8-6-19-10-12-27(24(19)15-21)16-17-3-2-4-22(13-17)25(28)29/h2-15H,16H2,1H3,(H,28,29)
InChIKeyJHMNSOFBCBPNQY-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.55
Rot. Bonds4

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

3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 90682167) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid
PubChem CID90682167
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid
SMILESCn1ccc2ccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)cc21
InChIInChI=1S/C25H20N2O2/c1-26-11-9-18-5-7-20(14-23(18)26)21-8-6-19-10-12-27(24(19)15-21)16-17-3-2-4-22(13-17)25(28)29/h2-15H,16H2,1H3,(H,28,29)
InChIKeyJHMNSOFBCBPNQY-UHFFFAOYSA-N
XLogP5.55
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid (CID 90682167) is 3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid is Cn1ccc2ccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)cc21.
What is the InChIKey of 3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid?
The InChIKey is JHMNSOFBCBPNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-26-11-9-18-5-7-20(14-23(18)26)21-8-6-19-10-12-27(24(19)15-21)16-17-3-2-4-22(13-17)25(28)29/h2-15H,16H2,1H3,(H,28,29).
What are the key properties of 3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid?
3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid has a molecular weight of 380.45 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).