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

C24H18N2O2 — CID 90682162

IUPAC3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5cc[nH]c5c4)cc32)c1
InChIInChI=1S/C24H18N2O2/c27-24(28)21-3-1-2-16(12-21)15-26-11-9-18-5-7-20(14-23(18)26)19-6-4-17-8-10-25-22(17)13-19/h1-14,25H,15H2,(H,27,28)
InChIKeyRKYYOTODMKTMHY-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.54
Rot. Bonds4

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

3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 90682162) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid
PubChem CID90682162
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5cc[nH]c5c4)cc32)c1
InChIInChI=1S/C24H18N2O2/c27-24(28)21-3-1-2-16(12-21)15-26-11-9-18-5-7-20(14-23(18)26)19-6-4-17-8-10-25-22(17)13-19/h1-14,25H,15H2,(H,27,28)
InChIKeyRKYYOTODMKTMHY-UHFFFAOYSA-N
XLogP5.54
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150
6-(1H-indol-6-yl)-1-(naphthalen-2-ylmethyl)indole
CID 56851732
3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
methyl 3-[[6-(1-benzoylindol-6-yl)indol-1-yl]methyl]benzoate
CID 56851741
3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid
CID 59122828
3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
CID 84761714
3-(1H-indol-5-ylmethyl)benzoic acid
CID 53345393
ethane;1H-indole-6-carboxylic acid
CID 142472960
1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid
CID 67094243
methyl 3-[[6-[1-(3-methoxybenzoyl)indol-6-yl]indol-1-yl]methyl]benzoate
CID 56851756
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
1-benzyl-6-[4-(trifluoromethyl)phenyl]indole
CID 22032920

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid (CID 90682162) is 3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5cc[nH]c5c4)cc32)c1.
What is the InChIKey of 3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid?
The InChIKey is RKYYOTODMKTMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2/c27-24(28)21-3-1-2-16(12-21)15-26-11-9-18-5-7-20(14-23(18)26)19-6-4-17-8-10-25-22(17)13-19/h1-14,25H,15H2,(H,27,28).
What are the key properties of 3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid?
3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).