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

C34H38N6O — CID 134500409

IUPAC2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3cccc4ccn(C)c34)CC2)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C34H38N6O/c1-25-21-26(2)30(22-29(25)24-37-13-15-38(16-14-37)31-9-5-4-7-28(31)23-35)34(41)40-19-17-39(18-20-40)32-10-6-8-27-11-12-36(3)33(27)32/h4-12,21-22H,13-20,24H2,1-3H3
InChIKeyJRTHENKVVDJABY-UHFFFAOYSA-N
MW546.72 g/mol
LogP4.95
Rot. Bonds5

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

2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 134500409) has the molecular formula C34H38N6O and a molecular weight of 546.72 g/mol. Its IUPAC name is 2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
PubChem CID134500409
Molecular FormulaC34H38N6O
Molecular Weight546.72 g/mol
Exact Mass546.31
IUPAC Name2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3cccc4ccn(C)c34)CC2)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C34H38N6O/c1-25-21-26(2)30(22-29(25)24-37-13-15-38(16-14-37)31-9-5-4-7-28(31)23-35)34(41)40-19-17-39(18-20-40)32-10-6-8-27-11-12-36(3)33(27)32/h4-12,21-22H,13-20,24H2,1-3H3
InChIKeyJRTHENKVVDJABY-UHFFFAOYSA-N
XLogP4.95
TPSA58.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile (CID 134500409) is 2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3cccc4ccn(C)c34)CC2)cc1CN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is JRTHENKVVDJABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O/c1-25-21-26(2)30(22-29(25)24-37-13-15-38(16-14-37)31-9-5-4-7-28(31)23-35)34(41)40-19-17-39(18-20-40)32-10-6-8-27-11-12-36(3)33(27)32/h4-12,21-22H,13-20,24H2,1-3H3.
What are the key properties of 2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 546.72 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134500409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).