1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile

C16H20N4 — CID 607443

IUPAC1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile
SMILESCN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1
InChIInChI=1S/C16H20N4/c1-18-7-9-20(10-8-18)12-16-14(11-17)13-5-3-4-6-15(13)19(16)2/h3-6H,7-10,12H2,1-2H3
InChIKeyPEFIVMPSAKGNOP-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.80
Rot. Bonds2

About 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile

1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile (PubChem CID 607443) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile
PubChem CID607443
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile
SMILESCN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1
InChIInChI=1S/C16H20N4/c1-18-7-9-20(10-8-18)12-16-14(11-17)13-5-3-4-6-15(13)19(16)2/h3-6H,7-10,12H2,1-2H3
InChIKeyPEFIVMPSAKGNOP-UHFFFAOYSA-N
XLogP1.80
TPSA35.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile?
The IUPAC name of 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile (CID 607443) is 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile.
What is the SMILES notation for 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile?
The canonical SMILES for 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile is CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1.
What is the InChIKey of 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile?
The InChIKey is PEFIVMPSAKGNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-18-7-9-20(10-8-18)12-16-14(11-17)13-5-3-4-6-15(13)19(16)2/h3-6H,7-10,12H2,1-2H3.
What are the key properties of 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile?
1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carbonitrile is sourced from PubChem (CID 607443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).