1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid

C34H27N3O4S — CID 20689901

IUPAC1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4cc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C34H27N3O4S/c1-23-12-15-28-30(18-23)37(22-25-10-6-3-7-11-25)34(35-28)33-17-16-32(41-33)31-19-26-13-14-27(42(38,39)40)20-29(26)36(31)21-24-8-4-2-5-9-24/h2-20H,21-22H2,1H3,(H,38,39,40)
InChIKeyUCVQBSYIHUFFGF-UHFFFAOYSA-N
MW573.67 g/mol
LogP7.57
Rot. Bonds7

About 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid

1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid (PubChem CID 20689901) has the molecular formula C34H27N3O4S and a molecular weight of 573.67 g/mol. Its IUPAC name is 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid.

Molecular Properties

Compound Name1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid
PubChem CID20689901
Molecular FormulaC34H27N3O4S
Molecular Weight573.67 g/mol
Exact Mass573.17
IUPAC Name1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4cc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C34H27N3O4S/c1-23-12-15-28-30(18-23)37(22-25-10-6-3-7-11-25)34(35-28)33-17-16-32(41-33)31-19-26-13-14-27(42(38,39)40)20-29(26)36(31)21-24-8-4-2-5-9-24/h2-20H,21-22H2,1H3,(H,38,39,40)
InChIKeyUCVQBSYIHUFFGF-UHFFFAOYSA-N
XLogP7.57
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid?
The IUPAC name of 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid (CID 20689901) is 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid.
What is the SMILES notation for 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid?
The canonical SMILES for 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid is Cc1ccc2nc(-c3ccc(-c4cc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid?
The InChIKey is UCVQBSYIHUFFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O4S/c1-23-12-15-28-30(18-23)37(22-25-10-6-3-7-11-25)34(35-28)33-17-16-32(41-33)31-19-26-13-14-27(42(38,39)40)20-29(26)36(31)21-24-8-4-2-5-9-24/h2-20H,21-22H2,1H3,(H,38,39,40).
What are the key properties of 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid?
1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid has a molecular weight of 573.67 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid is sourced from PubChem (CID 20689901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).