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

C42H35Cl2N8+ — CID 54166416

IUPAC4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2cccc([N+]3(c4cccc5[nH]cc(C#N)c45)CCN(CCc4c[nH]c5cc(Cl)ccc45)C(CCc4c[nH]c5cc(Cl)ccc45)C3)c12
InChIInChI=1S/C42H35Cl2N8/c43-30-8-11-33-26(21-49-37(33)17-30)7-10-32-25-52(39-5-1-3-35-41(39)28(19-45)23-47-35,40-6-2-4-36-42(40)29(20-46)24-48-36)16-15-51(32)14-13-27-22-50-38-18-31(44)9-12-34(27)38/h1-6,8-9,11-12,17-18,21-24,32,47-50H,7,10,13-16,25H2/q+1
InChIKeyZICSCUZPFJHMMJ-UHFFFAOYSA-N
MW722.70 g/mol
LogP9.86
Rot. Bonds8

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

4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile (PubChem CID 54166416) has the molecular formula C42H35Cl2N8+ and a molecular weight of 722.70 g/mol. Its IUPAC name is 4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile
PubChem CID54166416
Molecular FormulaC42H35Cl2N8+
Molecular Weight722.70 g/mol
Exact Mass721.24
IUPAC Name4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2cccc([N+]3(c4cccc5[nH]cc(C#N)c45)CCN(CCc4c[nH]c5cc(Cl)ccc45)C(CCc4c[nH]c5cc(Cl)ccc45)C3)c12
InChIInChI=1S/C42H35Cl2N8/c43-30-8-11-33-26(21-49-37(33)17-30)7-10-32-25-52(39-5-1-3-35-41(39)28(19-45)23-47-35,40-6-2-4-36-42(40)29(20-46)24-48-36)16-15-51(32)14-13-27-22-50-38-18-31(44)9-12-34(27)38/h1-6,8-9,11-12,17-18,21-24,32,47-50H,7,10,13-16,25H2/q+1
InChIKeyZICSCUZPFJHMMJ-UHFFFAOYSA-N
XLogP9.86
TPSA113.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.70
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile?
The IUPAC name of 4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile (CID 54166416) is 4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile?
The canonical SMILES for 4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile is N#Cc1c[nH]c2cccc([N+]3(c4cccc5[nH]cc(C#N)c45)CCN(CCc4c[nH]c5cc(Cl)ccc45)C(CCc4c[nH]c5cc(Cl)ccc45)C3)c12.
What is the InChIKey of 4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile?
The InChIKey is ZICSCUZPFJHMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35Cl2N8/c43-30-8-11-33-26(21-49-37(33)17-30)7-10-32-25-52(39-5-1-3-35-41(39)28(19-45)23-47-35,40-6-2-4-36-42(40)29(20-46)24-48-36)16-15-51(32)14-13-27-22-50-38-18-31(44)9-12-34(27)38/h1-6,8-9,11-12,17-18,21-24,32,47-50H,7,10,13-16,25H2/q+1.
What are the key properties of 4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile?
4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile has a molecular weight of 722.70 g/mol, XLogP of 9.86, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 54166416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).