3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile

C21H20Cl2N4 — CID 171352777

IUPAC3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CN3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1
InChIInChI=1S/C21H20Cl2N4/c22-18-3-2-16(20(23)10-18)13-26-5-7-27(8-6-26)14-17-12-25-21-4-1-15(11-24)9-19(17)21/h1-4,9-10,12,25H,5-8,13-14H2
InChIKeyTYNNRTUHNRBHRF-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.66
Rot. Bonds4

About 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile

3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile (PubChem CID 171352777) has the molecular formula C21H20Cl2N4 and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
PubChem CID171352777
Molecular FormulaC21H20Cl2N4
Molecular Weight399.33 g/mol
Exact Mass398.11
IUPAC Name3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CN3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1
InChIInChI=1S/C21H20Cl2N4/c22-18-3-2-16(20(23)10-18)13-26-5-7-27(8-6-26)14-17-12-25-21-4-1-15(11-24)9-19(17)21/h1-4,9-10,12,25H,5-8,13-14H2
InChIKeyTYNNRTUHNRBHRF-UHFFFAOYSA-N
XLogP4.66
TPSA46.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile (CID 171352777) is 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CN3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1.
What is the InChIKey of 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The InChIKey is TYNNRTUHNRBHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4/c22-18-3-2-16(20(23)10-18)13-26-5-7-27(8-6-26)14-17-12-25-21-4-1-15(11-24)9-19(17)21/h1-4,9-10,12,25H,5-8,13-14H2.
What are the key properties of 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile has a molecular weight of 399.33 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 171352777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).