2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile

C33H33N7O — CID 134500174

IUPAC2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCn1ccc2cc(CN3CCN(c4ccccc4C#N)CC3)cc(C(=O)N3CCN(c4ccccc4C#N)CC3)c21
InChIInChI=1S/C33H33N7O/c1-36-11-10-26-20-25(24-37-12-14-38(15-13-37)30-8-4-2-6-27(30)22-34)21-29(32(26)36)33(41)40-18-16-39(17-19-40)31-9-5-3-7-28(31)23-35/h2-11,20-21H,12-19,24H2,1H3
InChIKeyJTYAUQGOQZTUGW-UHFFFAOYSA-N
MW543.68 g/mol
LogP4.21
Rot. Bonds5

About 2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 134500174) has the molecular formula C33H33N7O and a molecular weight of 543.68 g/mol. Its IUPAC name is 2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID134500174
Molecular FormulaC33H33N7O
Molecular Weight543.68 g/mol
Exact Mass543.27
IUPAC Name2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCn1ccc2cc(CN3CCN(c4ccccc4C#N)CC3)cc(C(=O)N3CCN(c4ccccc4C#N)CC3)c21
InChIInChI=1S/C33H33N7O/c1-36-11-10-26-20-25(24-37-12-14-38(15-13-37)30-8-4-2-6-27(30)22-34)21-29(32(26)36)33(41)40-18-16-39(17-19-40)31-9-5-3-7-28(31)23-35/h2-11,20-21H,12-19,24H2,1H3
InChIKeyJTYAUQGOQZTUGW-UHFFFAOYSA-N
XLogP4.21
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 134499508
[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite
CID 134513872
2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134513682
5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
CID 134500306
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile
CID 134499870
2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515571
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile (CID 134500174) is 2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile is Cn1ccc2cc(CN3CCN(c4ccccc4C#N)CC3)cc(C(=O)N3CCN(c4ccccc4C#N)CC3)c21.
What is the InChIKey of 2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is JTYAUQGOQZTUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O/c1-36-11-10-26-20-25(24-37-12-14-38(15-13-37)30-8-4-2-6-27(30)22-34)21-29(32(26)36)33(41)40-18-16-39(17-19-40)31-9-5-3-7-28(31)23-35/h2-11,20-21H,12-19,24H2,1H3.
What are the key properties of 2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile?
2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 543.68 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134500174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).