4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile

C31H34N6O — CID 154363341

About 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 154363341) has the molecular formula C31H34N6O and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile
• PubChem CID: 154363341
• Molecular Formula: C31H34N6O
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.28
• IUPAC Name: 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile
• SMILES: Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CNCCCN3CCOCC3)cc2)ccc2[nH]ccc12
• InChI: InChI=1S/C31H34N6O/c1-23-28-11-13-35-30(28)10-9-29(23)36-31-26(21-34-22-27(31)19-32)8-7-24-3-5-25(6-4-24)20-33-12-2-14-37-15-17-38-18-16-37/h3-11,13,21-22,33,35H,2,12,14-18,20H2,1H3,(H,34,36)
• InChIKey: ACTLAWQOGTZVBY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 89.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile?

The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile (CID 154363341) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile?

The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CNCCCN3CCOCC3)cc2)ccc2[nH]ccc12.

What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile?

The InChIKey is ACTLAWQOGTZVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O/c1-23-28-11-13-35-30(28)10-9-29(23)36-31-26(21-34-22-27(31)19-32)8-7-24-3-5-25(6-4-24)20-33-12-2-14-37-15-17-38-18-16-37/h3-11,13,21-22,33,35H,2,12,14-18,20H2,1H3,(H,34,36).

What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile?

4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 506.65 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 154363341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).