1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine

C66H77N13O2S — CID 159446778

About 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine

1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine (PubChem CID 159446778) has the molecular formula C66H77N13O2S and a molecular weight of 1116.50 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

• Compound Name: 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
• PubChem CID: 159446778
• Molecular Formula: C66H77N13O2S
• Molecular Weight: 1116.50 g/mol
• Exact Mass: 1115.60
• IUPAC Name: 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
• SMILES: c1cc2c([nH]1)CCNC2.c1cc2c([nH]1)CNCC2.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1nc2c([nH]1)CNCC2.c1nc2c(s1)CCCC2
• InChI: InChI=1S/C9H11N.C8H9N.C8H7N.2C7H10N2.C7H6N2.C7H9NS.C7H6O2.C6H9N3/c1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;1-3-8-5-7-6(1)2-4-9-7;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-3-6-5(1)8-4-9-6/h1-4,10H,5-7H2;1-4,9H,5-6H2;1-6,9H;1,4,8-9H,2-3,5H2;2,4,8-9H,1,3,5H2;1-5H,(H,8,9);5H,1-4H2;1-4H,5H2;4,7H,1-3H2,(H,8,9)
• InChIKey: LSVYBGMJDRFLBY-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 196.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.50
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?

The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine (CID 159446778) is 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine.

What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?

The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine is c1cc2c([nH]1)CCNC2.c1cc2c([nH]1)CNCC2.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1nc2c([nH]1)CNCC2.c1nc2c(s1)CCCC2.

What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?

The InChIKey is LSVYBGMJDRFLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C8H9N.C8H7N.2C7H10N2.C7H6N2.C7H9NS.C7H6O2.C6H9N3/c1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;1-3-8-5-7-6(1)2-4-9-7;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-3-6-5(1)8-4-9-6/h1-4,10H,5-7H2;1-4,9H,5-6H2;1-6,9H;1,4,8-9H,2-3,5H2;2,4,8-9H,1,3,5H2;1-5H,(H,8,9);5H,1-4H2;1-4H,5H2;4,7H,1-3H2,(H,8,9).

What are the key properties of 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?

1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 1116.50 g/mol, XLogP of 11.53, 0 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 159446778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).