5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

C27H25N5O2 — CID 45485734

About 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 45485734) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
• PubChem CID: 45485734
• Molecular Formula: C27H25N5O2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.20
• IUPAC Name: 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
• SMILES: Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCCCO)ccc3o2)ccc2[nH]ccc12
• InChI: InChI=1S/C27H25N5O2/c1-17-21-7-9-31-24(21)5-4-23(17)32-27-20(13-28)15-30-16-22(27)26-12-19-11-18(3-6-25(19)34-26)14-29-8-2-10-33/h3-7,9,11-12,15-16,29,31,33H,2,8,10,14H2,1H3,(H,30,32)
• InChIKey: IWPNPNGPAZFVCZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 109.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
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-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 45485734) is 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCCCO)ccc3o2)ccc2[nH]ccc12.

What is the InChIKey of 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?

The InChIKey is IWPNPNGPAZFVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-17-21-7-9-31-24(21)5-4-23(17)32-27-20(13-28)15-30-16-22(27)26-12-19-11-18(3-6-25(19)34-26)14-29-8-2-10-33/h3-7,9,11-12,15-16,29,31,33H,2,8,10,14H2,1H3,(H,30,32).

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

5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 45485734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).