3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide

C41H37Cl3N6O5 — CID 177107873

IUPAC3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide
SMILESO=C(NCCOCCOCCOc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C41H37Cl3N6O5/c42-31-5-7-33(36(44)21-31)39(24-50-13-11-46-26-50)55-25-30-2-1-28(19-35(30)43)41(51)47-12-14-52-15-16-53-17-18-54-40-8-4-29(22-48-40)27-3-6-32-34-23-45-10-9-37(34)49-38(32)20-27/h1-11,13,19-23,26,39,49H,12,14-18,24-25H2,(H,47,51)
InChIKeyJWJWUGQNFXLDKN-UHFFFAOYSA-N
MW800.14 g/mol
LogP8.73
Rot. Bonds18

About 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide

3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 177107873) has the molecular formula C41H37Cl3N6O5 and a molecular weight of 800.14 g/mol. Its IUPAC name is 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID177107873
Molecular FormulaC41H37Cl3N6O5
Molecular Weight800.14 g/mol
Exact Mass798.19
IUPAC Name3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide
SMILESO=C(NCCOCCOCCOc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C41H37Cl3N6O5/c42-31-5-7-33(36(44)21-31)39(24-50-13-11-46-26-50)55-25-30-2-1-28(19-35(30)43)41(51)47-12-14-52-15-16-53-17-18-54-40-8-4-29(22-48-40)27-3-6-32-34-23-45-10-9-37(34)49-38(32)20-27/h1-11,13,19-23,26,39,49H,12,14-18,24-25H2,(H,47,51)
InChIKeyJWJWUGQNFXLDKN-UHFFFAOYSA-N
XLogP8.73
TPSA125.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.14
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide (CID 177107873) is 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide is O=C(NCCOCCOCCOc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is JWJWUGQNFXLDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37Cl3N6O5/c42-31-5-7-33(36(44)21-31)39(24-50-13-11-46-26-50)55-25-30-2-1-28(19-35(30)43)41(51)47-12-14-52-15-16-53-17-18-54-40-8-4-29(22-48-40)27-3-6-32-34-23-45-10-9-37(34)49-38(32)20-27/h1-11,13,19-23,26,39,49H,12,14-18,24-25H2,(H,47,51).
What are the key properties of 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide?
3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 800.14 g/mol, XLogP of 8.73, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-N-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 177107873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).