N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide

C32H32N6O — CID 145245757

About N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide

N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 145245757) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 145245757
• Molecular Formula: C32H32N6O
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.26
• IUPAC Name: N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide
• SMILES: CC/N=C(\c1cc2c(-c3ccncc3)cccc2[nH]1)c1cc(-c2cncc(NC(=O)CC(C)C)c2)cnc1C
• InChI: InChI=1S/C32H32N6O/c1-5-35-32(30-16-28-26(7-6-8-29(28)38-30)22-9-11-33-12-10-22)27-15-24(18-36-21(27)4)23-14-25(19-34-17-23)37-31(39)13-20(2)3/h6-12,14-20,38H,5,13H2,1-4H3,(H,37,39)/b35-32-
• InChIKey: MCVBSZCBFJSJBX-JCUPVDEDSA-N
• XLogP: 6.84
• TPSA: 95.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide (CID 145245757) is N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide is CC/N=C(\c1cc2c(-c3ccncc3)cccc2[nH]1)c1cc(-c2cncc(NC(=O)CC(C)C)c2)cnc1C.

What is the InChIKey of N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is MCVBSZCBFJSJBX-JCUPVDEDSA-N. The full InChI is InChI=1S/C32H32N6O/c1-5-35-32(30-16-28-26(7-6-8-29(28)38-30)22-9-11-33-12-10-22)27-15-24(18-36-21(27)4)23-14-25(19-34-17-23)37-31(39)13-20(2)3/h6-12,14-20,38H,5,13H2,1-4H3,(H,37,39)/b35-32-.

What are the key properties of N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 516.65 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[N-ethyl-C-(4-pyridin-4-yl-1H-indol-2-yl)carbonimidoyl]-6-methyl-3-pyridinyl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 145245757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).