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

C20H18Cl2N4 — CID 10833953

IUPAC2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1
InChIInChI=1S/C20H18Cl2N4/c21-18-3-2-17(11-19(18)22)26-7-5-25(6-8-26)13-16-10-15-9-14(12-23)1-4-20(15)24-16/h1-4,9-11,24H,5-8,13H2
InChIKeyPSGJGQIYXBOEED-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.67
Rot. Bonds3

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

2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile (PubChem CID 10833953) has the molecular formula C20H18Cl2N4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
PubChem CID10833953
Molecular FormulaC20H18Cl2N4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1
InChIInChI=1S/C20H18Cl2N4/c21-18-3-2-17(11-19(18)22)26-7-5-25(6-8-26)13-16-10-15-9-14(12-23)1-4-20(15)24-16/h1-4,9-11,24H,5-8,13H2
InChIKeyPSGJGQIYXBOEED-UHFFFAOYSA-N
XLogP4.67
TPSA46.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile (CID 10833953) is 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The InChIKey is PSGJGQIYXBOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4/c21-18-3-2-17(11-19(18)22)26-7-5-25(6-8-26)13-16-10-15-9-14(12-23)1-4-20(15)24-16/h1-4,9-11,24H,5-8,13H2.
What are the key properties of 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile has a molecular weight of 385.30 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 10833953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).