4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride

C21H23Cl3N4O — CID 66772391

IUPAC4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride
SMILESCCn1c(C(=O)Nc2ccc(N3CCNCC3)cc2)cc2c(Cl)c(Cl)ccc21.Cl
InChIInChI=1S/C21H22Cl2N4O.ClH/c1-2-27-18-8-7-17(22)20(23)16(18)13-19(27)21(28)25-14-3-5-15(6-4-14)26-11-9-24-10-12-26;/h3-8,13,24H,2,9-12H2,1H3,(H,25,28);1H
InChIKeyJCKUAQDIMYYIFK-UHFFFAOYSA-N
MW453.80 g/mol
LogP5.05
Rot. Bonds4

About 4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride

4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride (PubChem CID 66772391) has the molecular formula C21H23Cl3N4O and a molecular weight of 453.80 g/mol. Its IUPAC name is 4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride
PubChem CID66772391
Molecular FormulaC21H23Cl3N4O
Molecular Weight453.80 g/mol
Exact Mass452.09
IUPAC Name4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride
SMILESCCn1c(C(=O)Nc2ccc(N3CCNCC3)cc2)cc2c(Cl)c(Cl)ccc21.Cl
InChIInChI=1S/C21H22Cl2N4O.ClH/c1-2-27-18-8-7-17(22)20(23)16(18)13-19(27)21(28)25-14-3-5-15(6-4-14)26-11-9-24-10-12-26;/h3-8,13,24H,2,9-12H2,1H3,(H,25,28);1H
InChIKeyJCKUAQDIMYYIFK-UHFFFAOYSA-N
XLogP5.05
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride?
The IUPAC name of 4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride (CID 66772391) is 4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride?
The canonical SMILES for 4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride is CCn1c(C(=O)Nc2ccc(N3CCNCC3)cc2)cc2c(Cl)c(Cl)ccc21.Cl.
What is the InChIKey of 4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride?
The InChIKey is JCKUAQDIMYYIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O.ClH/c1-2-27-18-8-7-17(22)20(23)16(18)13-19(27)21(28)25-14-3-5-15(6-4-14)26-11-9-24-10-12-26;/h3-8,13,24H,2,9-12H2,1H3,(H,25,28);1H.
What are the key properties of 4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride?
4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride has a molecular weight of 453.80 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 66772391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).