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

C32H26N2O3 — CID 90682158

IUPAC3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cc2c[nH]c3cc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)ccc23)c1
InChIInChI=1S/C32H26N2O3/c1-37-28-7-3-4-21(16-28)14-27-19-33-30-17-24(10-11-29(27)30)25-9-8-23-12-13-34(31(23)18-25)20-22-5-2-6-26(15-22)32(35)36/h2-13,15-19,33H,14,20H2,1H3,(H,35,36)
InChIKeyFXQMTBQQAJAZGD-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.14
Rot. Bonds7

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

3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682158) has the molecular formula C32H26N2O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682158
Molecular FormulaC32H26N2O3
Molecular Weight486.57 g/mol
Exact Mass486.19
IUPAC Name3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cc2c[nH]c3cc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)ccc23)c1
InChIInChI=1S/C32H26N2O3/c1-37-28-7-3-4-21(16-28)14-27-19-33-30-17-24(10-11-29(27)30)25-9-8-23-12-13-34(31(23)18-25)20-22-5-2-6-26(15-22)32(35)36/h2-13,15-19,33H,14,20H2,1H3,(H,35,36)
InChIKeyFXQMTBQQAJAZGD-UHFFFAOYSA-N
XLogP7.14
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682158) is 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid is COc1cccc(Cc2c[nH]c3cc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)ccc23)c1.
What is the InChIKey of 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is FXQMTBQQAJAZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O3/c1-37-28-7-3-4-21(16-28)14-27-19-33-30-17-24(10-11-29(27)30)25-9-8-23-12-13-34(31(23)18-25)20-22-5-2-6-26(15-22)32(35)36/h2-13,15-19,33H,14,20H2,1H3,(H,35,36).
What are the key properties of 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 486.57 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).