5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide

C43H44ClN7O6 — CID 176557442

IUPAC5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCCCCNC(=O)c3cc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)ccc3C)o2)C(=O)C1
InChIInChI=1S/C43H44ClN7O6/c1-4-39(53)50-20-21-51(40(54)26-50)41-15-12-30(56-41)11-14-38(52)45-17-6-5-7-18-46-42(55)32-23-31(10-8-27(32)2)57-43-47-35-24-33(34(44)25-36(35)48-43)28-9-13-37-29(22-28)16-19-49(37)3/h4,8-10,12-13,15-16,19,22-25H,1,5-7,11,14,17-18,20-21,26H2,2-3H3,(H,45,52)(H,46,55)(H,47,48)
InChIKeyATWHPQLOWHBTLM-UHFFFAOYSA-N
MW790.32 g/mol
LogP7.08
Rot. Bonds15

About 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide

5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide (PubChem CID 176557442) has the molecular formula C43H44ClN7O6 and a molecular weight of 790.32 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide.

Molecular Properties

Compound Name5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide
PubChem CID176557442
Molecular FormulaC43H44ClN7O6
Molecular Weight790.32 g/mol
Exact Mass789.30
IUPAC Name5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCCCCNC(=O)c3cc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)ccc3C)o2)C(=O)C1
InChIInChI=1S/C43H44ClN7O6/c1-4-39(53)50-20-21-51(40(54)26-50)41-15-12-30(56-41)11-14-38(52)45-17-6-5-7-18-46-42(55)32-23-31(10-8-27(32)2)57-43-47-35-24-33(34(44)25-36(35)48-43)28-9-13-37-29(22-28)16-19-49(37)3/h4,8-10,12-13,15-16,19,22-25H,1,5-7,11,14,17-18,20-21,26H2,2-3H3,(H,45,52)(H,46,55)(H,47,48)
InChIKeyATWHPQLOWHBTLM-UHFFFAOYSA-N
XLogP7.08
TPSA154.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.32
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide?
The IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide (CID 176557442) is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide.
What is the SMILES notation for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide?
The canonical SMILES for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)NCCCCCNC(=O)c3cc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)ccc3C)o2)C(=O)C1.
What is the InChIKey of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide?
The InChIKey is ATWHPQLOWHBTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN7O6/c1-4-39(53)50-20-21-51(40(54)26-50)41-15-12-30(56-41)11-14-38(52)45-17-6-5-7-18-46-42(55)32-23-31(10-8-27(32)2)57-43-47-35-24-33(34(44)25-36(35)48-43)28-9-13-37-29(22-28)16-19-49(37)3/h4,8-10,12-13,15-16,19,22-25H,1,5-7,11,14,17-18,20-21,26H2,2-3H3,(H,45,52)(H,46,55)(H,47,48).
What are the key properties of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide?
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide has a molecular weight of 790.32 g/mol, XLogP of 7.08, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide is sourced from PubChem (CID 176557442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).