6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide

C37H33Cl3N6O2 — CID 71155292

IUPAC6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide
SMILESCOc1ccc(N2CCNCC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C37H33Cl3N6O2/c1-22(27-11-8-24(38)18-29(27)40)46-21-42-34(23-6-4-3-5-7-23)36(46)33-28-12-9-25(39)19-30(28)43-35(33)37(47)44-31-20-26(48-2)10-13-32(31)45-16-14-41-15-17-45/h3-13,18-22,41,43H,14-17H2,1-2H3,(H,44,47)
InChIKeyXIGPUAYNELCSPY-UHFFFAOYSA-N
MW700.07 g/mol
LogP8.94
Rot. Bonds8

About 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide

6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide (PubChem CID 71155292) has the molecular formula C37H33Cl3N6O2 and a molecular weight of 700.07 g/mol. Its IUPAC name is 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide
PubChem CID71155292
Molecular FormulaC37H33Cl3N6O2
Molecular Weight700.07 g/mol
Exact Mass698.17
IUPAC Name6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide
SMILESCOc1ccc(N2CCNCC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C37H33Cl3N6O2/c1-22(27-11-8-24(38)18-29(27)40)46-21-42-34(23-6-4-3-5-7-23)36(46)33-28-12-9-25(39)19-30(28)43-35(33)37(47)44-31-20-26(48-2)10-13-32(31)45-16-14-41-15-17-45/h3-13,18-22,41,43H,14-17H2,1-2H3,(H,44,47)
InChIKeyXIGPUAYNELCSPY-UHFFFAOYSA-N
XLogP8.94
TPSA87.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.07
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide (CID 71155292) is 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide is COc1ccc(N2CCNCC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide?
The InChIKey is XIGPUAYNELCSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl3N6O2/c1-22(27-11-8-24(38)18-29(27)40)46-21-42-34(23-6-4-3-5-7-23)36(46)33-28-12-9-25(39)19-30(28)43-35(33)37(47)44-31-20-26(48-2)10-13-32(31)45-16-14-41-15-17-45/h3-13,18-22,41,43H,14-17H2,1-2H3,(H,44,47).
What are the key properties of 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide?
6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide has a molecular weight of 700.07 g/mol, XLogP of 8.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 71155292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).