3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid

C32H26N2O3 — CID 90682140

IUPAC3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(Cn2ccc3cc(-c4ccc5c(ccn5Cc5cccc(C(=O)O)c5)c4)ccc32)cc1
InChIInChI=1S/C32H26N2O3/c1-37-29-9-5-22(6-10-29)20-33-15-13-26-18-24(7-11-30(26)33)25-8-12-31-27(19-25)14-16-34(31)21-23-3-2-4-28(17-23)32(35)36/h2-19H,20-21H2,1H3,(H,35,36)
InChIKeyFYKZQIAORKWIQT-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.07
Rot. Bonds7

About 3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid

3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682140) has the molecular formula C32H26N2O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682140
Molecular FormulaC32H26N2O3
Molecular Weight486.57 g/mol
Exact Mass486.19
IUPAC Name3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(Cn2ccc3cc(-c4ccc5c(ccn5Cc5cccc(C(=O)O)c5)c4)ccc32)cc1
InChIInChI=1S/C32H26N2O3/c1-37-29-9-5-22(6-10-29)20-33-15-13-26-18-24(7-11-30(26)33)25-8-12-31-27(19-25)14-16-34(31)21-23-3-2-4-28(17-23)32(35)36/h2-19H,20-21H2,1H3,(H,35,36)
InChIKeyFYKZQIAORKWIQT-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-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid (CID 90682140) is 3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid is COc1ccc(Cn2ccc3cc(-c4ccc5c(ccn5Cc5cccc(C(=O)O)c5)c4)ccc32)cc1.
What is the InChIKey of 3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is FYKZQIAORKWIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O3/c1-37-29-9-5-22(6-10-29)20-33-15-13-26-18-24(7-11-30(26)33)25-8-12-31-27(19-25)14-16-34(31)21-23-3-2-4-28(17-23)32(35)36/h2-19H,20-21H2,1H3,(H,35,36).
What are the key properties of 3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid?
3-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-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-[[5-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).