5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

C33H33N5O2 — CID 118510446

About 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 118510446) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
• PubChem CID: 118510446
• Molecular Formula: C33H33N5O2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.26
• IUPAC Name: 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
• SMILES: COc1cc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)ccc1OCCNC(C)Cc1ccccc1
• InChI: InChI=1S/C33H33N5O2/c1-22(17-24-7-5-4-6-8-24)36-15-16-40-31-12-9-25(18-32(31)39-3)28-21-35-20-26(19-34)33(28)38-29-10-11-30-27(23(29)2)13-14-37-30/h4-14,18,20-22,36-37H,15-17H2,1-3H3,(H,35,38)
• InChIKey: DWPRAOAEYTWTHN-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 94.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	6.76
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 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?

The IUPAC name of 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 118510446) is 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?

The canonical SMILES for 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is COc1cc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)ccc1OCCNC(C)Cc1ccccc1.

What is the InChIKey of 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?

The InChIKey is DWPRAOAEYTWTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c1-22(17-24-7-5-4-6-8-24)36-15-16-40-31-12-9-25(18-32(31)39-3)28-21-35-20-26(19-34)33(28)38-29-10-11-30-27(23(29)2)13-14-37-30/h4-14,18,20-22,36-37H,15-17H2,1-3H3,(H,35,38).

What are the key properties of 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?

5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 531.66 g/mol, XLogP of 6.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 118510446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).