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

C29H28N6S — CID 45485797

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]pyridine-3-carbonitrile (PubChem CID 45485797) has the molecular formula C29H28N6S and a molecular weight of 492.65 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]pyridine-3-carbonitrile
• PubChem CID: 45485797
• Molecular Formula: C29H28N6S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.21
• IUPAC Name: 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]pyridine-3-carbonitrile
• SMILES: Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3s2)ccc2[nH]ccc12
• InChI: InChI=1S/C29H28N6S/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
• InChIKey: MKCCHIFQLCHEBR-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 70.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]pyridine-3-carbonitrile (CID 45485797) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3s2)ccc2[nH]ccc12.

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

The InChIKey is MKCCHIFQLCHEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6S/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33).

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]pyridine-3-carbonitrile has a molecular weight of 492.65 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 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-[5-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 45485797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).