2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile

C33H37N7O — CID 142349235

IUPAC2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile
SMILESCNc1ccccc1N1CCN(c2cn(C)c3cc(C)c(C(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1
InChIInChI=1S/C33H37N7O/c1-24-20-31-27(21-26(24)33(41)40-18-16-37(17-19-40)29-10-6-4-8-25(29)22-34)32(23-36(31)3)39-14-12-38(13-15-39)30-11-7-5-9-28(30)35-2/h4-11,20-21,23,35H,12-19H2,1-3H3
InChIKeyGDMNXUHQGKDSGU-UHFFFAOYSA-N
MW547.71 g/mol
LogP4.69
Rot. Bonds5

About 2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile

2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 142349235) has the molecular formula C33H37N7O and a molecular weight of 547.71 g/mol. Its IUPAC name is 2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID142349235
Molecular FormulaC33H37N7O
Molecular Weight547.71 g/mol
Exact Mass547.31
IUPAC Name2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile
SMILESCNc1ccccc1N1CCN(c2cn(C)c3cc(C)c(C(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1
InChIInChI=1S/C33H37N7O/c1-24-20-31-27(21-26(24)33(41)40-18-16-37(17-19-40)29-10-6-4-8-25(29)22-34)32(23-36(31)3)39-14-12-38(13-15-39)30-11-7-5-9-28(30)35-2/h4-11,20-21,23,35H,12-19H2,1-3H3
InChIKeyGDMNXUHQGKDSGU-UHFFFAOYSA-N
XLogP4.69
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.71
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
1-[4-[2-(methylamino)phenyl]piperazin-1-yl]ethanone
CID 59454370
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
2-[4-(1-methylimidazo[4,5-c]pyridine-7-carbonyl)piperazin-1-yl]benzonitrile
CID 126830825
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile (CID 142349235) is 2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile is CNc1ccccc1N1CCN(c2cn(C)c3cc(C)c(C(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1.
What is the InChIKey of 2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is GDMNXUHQGKDSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O/c1-24-20-31-27(21-26(24)33(41)40-18-16-37(17-19-40)29-10-6-4-8-25(29)22-34)32(23-36(31)3)39-14-12-38(13-15-39)30-11-7-5-9-28(30)35-2/h4-11,20-21,23,35H,12-19H2,1-3H3.
What are the key properties of 2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile?
2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 547.71 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 142349235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).