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

C32H26N2O3 — CID 90682147

IUPAC3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C32H26N2O3/c1-37-29-7-3-5-23(17-29)21-34-15-13-25-9-11-27(19-31(25)34)26-10-8-24-12-14-33(30(24)18-26)20-22-4-2-6-28(16-22)32(35)36/h2-19H,20-21H2,1H3,(H,35,36)
InChIKeyPGKKGRBYEGYWEQ-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.07
Rot. Bonds7

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

3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682147) has the molecular formula C32H26N2O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682147
Molecular FormulaC32H26N2O3
Molecular Weight486.57 g/mol
Exact Mass486.19
IUPAC Name3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C32H26N2O3/c1-37-29-7-3-5-23(17-29)21-34-15-13-25-9-11-27(19-31(25)34)26-10-8-24-12-14-33(30(24)18-26)20-22-4-2-6-28(16-22)32(35)36/h2-19H,20-21H2,1H3,(H,35,36)
InChIKeyPGKKGRBYEGYWEQ-UHFFFAOYSA-N
XLogP7.07
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682147) is 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is COc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is PGKKGRBYEGYWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O3/c1-37-29-7-3-5-23(17-29)21-34-15-13-25-9-11-27(19-31(25)34)26-10-8-24-12-14-33(30(24)18-26)20-22-4-2-6-28(16-22)32(35)36/h2-19H,20-21H2,1H3,(H,35,36).
What are the key properties of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 486.57 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).