2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide

C34H36N6O2 — CID 137046609

About 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide

2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide (PubChem CID 137046609) has the molecular formula C34H36N6O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
• PubChem CID: 137046609
• Molecular Formula: C34H36N6O2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.29
• IUPAC Name: 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
• SMILES: CC[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3cccc(CN4CCCC4)c3)c3cnn(C)c3)c2c1)c1ccccc1
• InChI: InChI=1S/C34H36N6O2/c1-3-29(24-11-5-4-6-12-24)37-33(41)25-14-15-30-28(19-25)31(34(42)38-30)32(26-20-35-39(2)22-26)36-27-13-9-10-23(18-27)21-40-16-7-8-17-40/h4-6,9-15,18-20,22,29,38,42H,3,7-8,16-17,21H2,1-2H3,(H,37,41)/b36-32+/t29-/m1/s1
• InChIKey: FIRVENGSSNQVNU-LAWKBNDWSA-N
• XLogP: 6.25
• TPSA: 98.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide?

The IUPAC name of 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide (CID 137046609) is 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide.

What is the SMILES notation for 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide?

The canonical SMILES for 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide is CC[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3cccc(CN4CCCC4)c3)c3cnn(C)c3)c2c1)c1ccccc1.

What is the InChIKey of 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide?

The InChIKey is FIRVENGSSNQVNU-LAWKBNDWSA-N. The full InChI is InChI=1S/C34H36N6O2/c1-3-29(24-11-5-4-6-12-24)37-33(41)25-14-15-30-28(19-25)31(34(42)38-30)32(26-20-35-39(2)22-26)36-27-13-9-10-23(18-27)21-40-16-7-8-17-40/h4-6,9-15,18-20,22,29,38,42H,3,7-8,16-17,21H2,1-2H3,(H,37,41)/b36-32+/t29-/m1/s1.

What are the key properties of 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide?

2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[C-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 137046609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).