5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one

C34H28N6O — CID 154691269

About 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one

5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 154691269) has the molecular formula C34H28N6O and a molecular weight of 536.64 g/mol. Its IUPAC name is 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

• Compound Name: 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one
• PubChem CID: 154691269
• Molecular Formula: C34H28N6O
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.23
• IUPAC Name: 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one
• SMILES: O=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3ccccc23)c2cc3[nH]cnc3cc21
• InChI: InChI=1S/C34H28N6O/c41-34-26-16-29-28(36-20-37-29)15-25(26)33(39-34)32-24-8-4-5-9-27(24)38-30(32)18-35-17-22-10-11-23-12-13-40(31(23)14-22)19-21-6-2-1-3-7-21/h1-16,20,33,35,38H,17-19H2,(H,36,37)(H,39,41)
• InChIKey: CACMPHBXAZBQKH-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 90.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one?

The IUPAC name of 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one (CID 154691269) is 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one.

What is the SMILES notation for 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one?

The canonical SMILES for 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one is O=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3ccccc23)c2cc3[nH]cnc3cc21.

What is the InChIKey of 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one?

The InChIKey is CACMPHBXAZBQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O/c41-34-26-16-29-28(36-20-37-29)15-25(26)33(39-34)32-24-8-4-5-9-27(24)38-30(32)18-35-17-22-10-11-23-12-13-40(31(23)14-22)19-21-6-2-1-3-7-21/h1-16,20,33,35,38H,17-19H2,(H,36,37)(H,39,41).

What are the key properties of 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one?

5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 536.64 g/mol, XLogP of 6.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 154691269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).