4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile

C23H22ClN5 — CID 22462321

IUPAC4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile
SMILESN#Cc1cc2c(N3CCN(CCc4c[nH]c5cc(Cl)ccc45)CC3)cccc2[nH]1
InChIInChI=1S/C23H22ClN5/c24-17-4-5-19-16(15-26-22(19)12-17)6-7-28-8-10-29(11-9-28)23-3-1-2-21-20(23)13-18(14-25)27-21/h1-5,12-13,15,26-27H,6-11H2
InChIKeyDXCVKKBJZUQIBV-UHFFFAOYSA-N
MW403.92 g/mol
LogP4.54
Rot. Bonds4

About 4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile

4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile (PubChem CID 22462321) has the molecular formula C23H22ClN5 and a molecular weight of 403.92 g/mol. Its IUPAC name is 4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile
PubChem CID22462321
Molecular FormulaC23H22ClN5
Molecular Weight403.92 g/mol
Exact Mass403.16
IUPAC Name4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile
SMILESN#Cc1cc2c(N3CCN(CCc4c[nH]c5cc(Cl)ccc45)CC3)cccc2[nH]1
InChIInChI=1S/C23H22ClN5/c24-17-4-5-19-16(15-26-22(19)12-17)6-7-28-8-10-29(11-9-28)23-3-1-2-21-20(23)13-18(14-25)27-21/h1-5,12-13,15,26-27H,6-11H2
InChIKeyDXCVKKBJZUQIBV-UHFFFAOYSA-N
XLogP4.54
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile?
The IUPAC name of 4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile (CID 22462321) is 4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile.
What is the SMILES notation for 4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile?
The canonical SMILES for 4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile is N#Cc1cc2c(N3CCN(CCc4c[nH]c5cc(Cl)ccc45)CC3)cccc2[nH]1.
What is the InChIKey of 4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile?
The InChIKey is DXCVKKBJZUQIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5/c24-17-4-5-19-16(15-26-22(19)12-17)6-7-28-8-10-29(11-9-28)23-3-1-2-21-20(23)13-18(14-25)27-21/h1-5,12-13,15,26-27H,6-11H2.
What are the key properties of 4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile?
4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile has a molecular weight of 403.92 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 22462321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).