5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine

C30H30N6O — CID 145245654

About 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine

5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine (PubChem CID 145245654) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine
• PubChem CID: 145245654
• Molecular Formula: C30H30N6O
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.25
• IUPAC Name: 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine
• SMILES: [H]/N=C(\c1cc2c(-c3cccnc3)cccc2[nH]1)c1cc(C2=CC3CC3C(OCCN(C)C)=C2)cnc1N
• InChI: InChI=1S/C30H30N6O/c1-36(2)9-10-37-28-14-19(11-20-12-23(20)28)21-13-25(30(32)34-17-21)29(31)27-15-24-22(6-3-7-26(24)35-27)18-5-4-8-33-16-18/h3-8,11,13-17,20,23,31,35H,9-10,12H2,1-2H3,(H2,32,34)/b31-29-
• InChIKey: NEBIYSMXHCDMPG-YCNYHXFESA-N
• XLogP: 5.12
• TPSA: 103.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.12
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 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine?

The IUPAC name of 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine (CID 145245654) is 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine.

What is the SMILES notation for 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine?

The canonical SMILES for 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine is [H]/N=C(\c1cc2c(-c3cccnc3)cccc2[nH]1)c1cc(C2=CC3CC3C(OCCN(C)C)=C2)cnc1N.

What is the InChIKey of 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine?

The InChIKey is NEBIYSMXHCDMPG-YCNYHXFESA-N. The full InChI is InChI=1S/C30H30N6O/c1-36(2)9-10-37-28-14-19(11-20-12-23(20)28)21-13-25(30(32)34-17-21)29(31)27-15-24-22(6-3-7-26(24)35-27)18-5-4-8-33-16-18/h3-8,11,13-17,20,23,31,35H,9-10,12H2,1-2H3,(H2,32,34)/b31-29-.

What are the key properties of 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine?

5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine has a molecular weight of 490.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine is sourced from PubChem (CID 145245654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).