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

C31H25N3O3 — CID 90682154

IUPAC3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cn2ccc3ccc(-c4ccc5ncn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C31H25N3O3/c1-37-27-7-3-5-22(15-27)18-33-13-12-23-8-9-24(16-29(23)33)25-10-11-28-30(17-25)34(20-32-28)19-21-4-2-6-26(14-21)31(35)36/h2-17,20H,18-19H2,1H3,(H,35,36)
InChIKeyHHDCNIMJMOMXLP-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.46
Rot. Bonds7

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

3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 90682154) has the molecular formula C31H25N3O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid
PubChem CID90682154
Molecular FormulaC31H25N3O3
Molecular Weight487.56 g/mol
Exact Mass487.19
IUPAC Name3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cn2ccc3ccc(-c4ccc5ncn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C31H25N3O3/c1-37-27-7-3-5-22(15-27)18-33-13-12-23-8-9-24(16-29(23)33)25-10-11-28-30(17-25)34(20-32-28)19-21-4-2-6-26(14-21)31(35)36/h2-17,20H,18-19H2,1H3,(H,35,36)
InChIKeyHHDCNIMJMOMXLP-UHFFFAOYSA-N
XLogP6.46
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid (CID 90682154) is 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid is COc1cccc(Cn2ccc3ccc(-c4ccc5ncn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is HHDCNIMJMOMXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O3/c1-37-27-7-3-5-22(15-27)18-33-13-12-23-8-9-24(16-29(23)33)25-10-11-28-30(17-25)34(20-32-28)19-21-4-2-6-26(14-21)31(35)36/h2-17,20H,18-19H2,1H3,(H,35,36).
What are the key properties of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 487.56 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).