3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

C31H29N3O3 — CID 24685637

About 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (PubChem CID 24685637) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
• PubChem CID: 24685637
• Molecular Formula: C31H29N3O3
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.22
• IUPAC Name: 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)/C=C/c1cn(CCC#N)c3ccccc13)CC2
• InChI: InChI=1S/C31H29N3O3/c1-36-28-19-23-15-18-34(31(22-9-4-3-5-10-22)26(23)20-29(28)37-2)30(35)14-13-24-21-33(17-8-16-32)27-12-7-6-11-25(24)27/h3-7,9-14,19-21,31H,8,15,17-18H2,1-2H3/b14-13+
• InChIKey: MQHPKCIIMHSRMA-BUHFOSPRSA-N
• XLogP: 5.76
• TPSA: 67.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?

The IUPAC name of 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (CID 24685637) is 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.

What is the SMILES notation for 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?

The canonical SMILES for 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)/C=C/c1cn(CCC#N)c3ccccc13)CC2.

What is the InChIKey of 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?

The InChIKey is MQHPKCIIMHSRMA-BUHFOSPRSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-36-28-19-23-15-18-34(31(22-9-4-3-5-10-22)26(23)20-29(28)37-2)30(35)14-13-24-21-33(17-8-16-32)27-12-7-6-11-25(24)27/h3-7,9-14,19-21,31H,8,15,17-18H2,1-2H3/b14-13+.

What are the key properties of 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?

3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile has a molecular weight of 491.59 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 24685637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).