N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide

C40H37N10O2+ — CID 163252798

About N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide

N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 163252798) has the molecular formula C40H37N10O2+ and a molecular weight of 689.80 g/mol. Its IUPAC name is N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 163252798
• Molecular Formula: C40H37N10O2+
• Molecular Weight: 689.80 g/mol
• Exact Mass: 689.31
• IUPAC Name: N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: Cc1cc2[nH]c[n+](-c3n[nH]c4ccc(-c5cc6cc(NC(=O)C7CC7)ncc6n5C)c(C)c34)c2cc1-c1cc2cc(NC(=O)C3CC3)ncc2n1C
• InChI: InChI=1S/C40H36N10O2/c1-20-11-29-32(16-27(20)31-13-25-15-36(42-18-34(25)49(31)4)45-40(52)23-7-8-23)50(19-43-29)38-37-21(2)26(9-10-28(37)46-47-38)30-12-24-14-35(41-17-33(24)48(30)3)44-39(51)22-5-6-22/h9-19,22-23H,5-8H2,1-4H3,(H3,41,42,44,45,46,47,51,52)/p+1
• InChIKey: VJWQBGDKGOWBCC-UHFFFAOYSA-O
• XLogP: 6.74
• TPSA: 142.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.80
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide (CID 163252798) is N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide is Cc1cc2[nH]c[n+](-c3n[nH]c4ccc(-c5cc6cc(NC(=O)C7CC7)ncc6n5C)c(C)c34)c2cc1-c1cc2cc(NC(=O)C3CC3)ncc2n1C.

What is the InChIKey of N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide?

The InChIKey is VJWQBGDKGOWBCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H36N10O2/c1-20-11-29-32(16-27(20)31-13-25-15-36(42-18-34(25)49(31)4)45-40(52)23-7-8-23)50(19-43-29)38-37-21(2)26(9-10-28(37)46-47-38)30-12-24-14-35(41-17-33(24)48(30)3)44-39(51)22-5-6-22/h9-19,22-23H,5-8H2,1-4H3,(H3,41,42,44,45,46,47,51,52)/p+1.

What are the key properties of N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide?

N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 689.80 g/mol, XLogP of 6.74, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[6-[5-(cyclopropanecarbonylamino)-1-methylpyrrolo[2,3-c]pyridin-2-yl]-5-methyl-3H-benzimidazol-1-ium-1-yl]-4-methyl-1H-indazol-5-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 163252798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).