1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C25H32N6O2 — CID 139398898

About 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398898) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 139398898
• Molecular Formula: C25H32N6O2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.26
• IUPAC Name: 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCc2cc(-c3cnn(C)c3C)ccc21
• InChI: InChI=1S/C25H32N6O2/c1-16-21(13-27-29(16)3)18-4-5-24-19(12-18)6-10-31(24)25(26)22-14-30(17(2)32)9-7-23(22)28-20-8-11-33-15-20/h4-5,12-13,20,26,28H,6-11,14-15H2,1-3H3/b26-25+
• InChIKey: XNDTVXLBAZMVSS-OCEACIFDSA-N
• XLogP: 2.62
• TPSA: 86.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398898) is 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCc2cc(-c3cnn(C)c3C)ccc21.

What is the InChIKey of 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is XNDTVXLBAZMVSS-OCEACIFDSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16-21(13-27-29(16)3)18-4-5-24-19(12-18)6-10-31(24)25(26)22-14-30(17(2)32)9-7-23(22)28-20-8-11-33-15-20/h4-5,12-13,20,26,28H,6-11,14-15H2,1-3H3/b26-25+.

What are the key properties of 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 448.57 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).