2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone

C40H45N7O — CID 129019134

About 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone

2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 129019134) has the molecular formula C40H45N7O and a molecular weight of 639.85 g/mol. Its IUPAC name is 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone
• PubChem CID: 129019134
• Molecular Formula: C40H45N7O
• Molecular Weight: 639.85 g/mol
• Exact Mass: 639.37
• IUPAC Name: 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone
• SMILES: CNCC(=O)N1CC=CC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C)[nH]c5c4)c4c3CC3(CCCCC3)C4)cc2[nH]1
• InChI: InChI=1S/C40H45N7O/c1-41-24-37(48)47-19-7-9-36(47)39-43-32-15-11-26(21-34(32)45-39)28-13-12-27(29-22-40(23-30(28)29)16-4-3-5-17-40)25-10-14-31-33(20-25)44-38(42-31)35-8-6-18-46(35)2/h7,9-15,20-21,35-36,41H,3-6,8,16-19,22-24H2,1-2H3,(H,42,44)(H,43,45)
• InChIKey: WLNOGKIRRTUGBX-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 92.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.85
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone?

The IUPAC name of 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone (CID 129019134) is 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone.

What is the SMILES notation for 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone?

The canonical SMILES for 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone is CNCC(=O)N1CC=CC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C)[nH]c5c4)c4c3CC3(CCCCC3)C4)cc2[nH]1.

What is the InChIKey of 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone?

The InChIKey is WLNOGKIRRTUGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O/c1-41-24-37(48)47-19-7-9-36(47)39-43-32-15-11-26(21-34(32)45-39)28-13-12-27(29-22-40(23-30(28)29)16-4-3-5-17-40)25-10-14-31-33(20-25)44-38(42-31)35-8-6-18-46(35)2/h7,9-15,20-21,35-36,41H,3-6,8,16-19,22-24H2,1-2H3,(H,42,44)(H,43,45).

What are the key properties of 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone?

2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 639.85 g/mol, XLogP of 7.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-1-[2-[6-[7-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 129019134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).