4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile

C29H29N5 — CID 46881554

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 46881554) has the molecular formula C29H29N5 and a molecular weight of 447.59 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile
• PubChem CID: 46881554
• Molecular Formula: C29H29N5
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.24
• IUPAC Name: 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile
• SMILES: Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCCCC3)cc2)ccc2[nH]ccc12
• InChI: InChI=1S/C29H29N5/c1-21-26-13-14-32-28(26)12-11-27(21)33-29-24(18-31-19-25(29)17-30)10-9-22-5-7-23(8-6-22)20-34-15-3-2-4-16-34/h5-14,18-19,32H,2-4,15-16,20H2,1H3,(H,31,33)/b10-9+
• InChIKey: TWDPQJRHLMLPRP-MDZDMXLPSA-N
• XLogP: 6.64
• TPSA: 67.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile (CID 46881554) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCCCC3)cc2)ccc2[nH]ccc12.

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

The InChIKey is TWDPQJRHLMLPRP-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H29N5/c1-21-26-13-14-32-28(26)12-11-27(21)33-29-24(18-31-19-25(29)17-30)10-9-22-5-7-23(8-6-22)20-34-15-3-2-4-16-34/h5-14,18-19,32H,2-4,15-16,20H2,1H3,(H,31,33)/b10-9+.

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 447.59 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 46881554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).