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

C38H31N5OS — CID 67067518

IUPAC1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7/h1-6,9H;2*1-6H;2*1-5H,(H,8,9)
InChIKeyXWZYJPFYBBTBSG-UHFFFAOYSA-N
MW605.77 g/mol
LogP10.63
Rot. Bonds

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

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole (PubChem CID 67067518) has the molecular formula C38H31N5OS and a molecular weight of 605.77 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
PubChem CID67067518
Molecular FormulaC38H31N5OS
Molecular Weight605.77 g/mol
Exact Mass605.22
IUPAC Name1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7/h1-6,9H;2*1-6H;2*1-5H,(H,8,9)
InChIKeyXWZYJPFYBBTBSG-UHFFFAOYSA-N
XLogP10.63
TPSA86.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 510.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole (CID 67067518) is 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole is c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole?
The InChIKey is XWZYJPFYBBTBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7/h1-6,9H;2*1-6H;2*1-5H,(H,8,9).
What are the key properties of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole?
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole has a molecular weight of 605.77 g/mol, XLogP of 10.63, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole is sourced from PubChem (CID 67067518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).