1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole

C31H25N3OS — CID 69368831

IUPAC1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.C7H6N2/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7/h1-6,9H;2*1-6H;1-5H,(H,8,9)
InChIKeyVIORGNXHNHJPII-UHFFFAOYSA-N
MW487.63 g/mol
LogP9.06
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole (PubChem CID 69368831) has the molecular formula C31H25N3OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
PubChem CID69368831
Molecular FormulaC31H25N3OS
Molecular Weight487.63 g/mol
Exact Mass487.17
IUPAC Name1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.C7H6N2/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7/h1-6,9H;2*1-6H;1-5H,(H,8,9)
InChIKeyVIORGNXHNHJPII-UHFFFAOYSA-N
XLogP9.06
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole (CID 69368831) is 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole is c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole?
The InChIKey is VIORGNXHNHJPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H6O.C8H6S.C7H6N2/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7/h1-6,9H;2*1-6H;1-5H,(H,8,9).
What are the key properties of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole?
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole has a molecular weight of 487.63 g/mol, XLogP of 9.06, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole is sourced from PubChem (CID 69368831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).