3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate

C72H78Cl3N9O9 — CID 159561157

IUPAC3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3c2ccn3C)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Cl)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Cl)cc3c2ccn3C)c2ccccc21
InChIInChI=1S/C25H28ClN3O3.C24H26ClN3O3.C23H24ClN3O3/c1-4-8-19(15-24(30)32-5-2)29-22-10-7-6-9-21(22)28(25(29)31)16-17-13-18(26)14-23-20(17)11-12-27(23)3;1-3-7-18(14-23(29)31-4-2)28-22-9-6-5-8-21(22)27(24(28)30)15-16-12-17(25)13-20-19(16)10-11-26-20;1-3-6-17(13-22(28)29)27-20-8-5-4-7-19(20)26(23(27)30)14-15-11-16(24)12-21-18(15)9-10-25(21)2/h6-7,9-14,19H,4-5,8,15-16H2,1-3H3;5-6,8-13,18,26H,3-4,7,14-15H2,1-2H3;4-5,7-12,17H,3,6,13-14H2,1-2H3,(H,28,29)
InChIKeyMGQIHUKPZOZDPQ-UHFFFAOYSA-N
MW1319.83 g/mol
LogP15.38
Rot. Bonds23

About 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate

3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate (PubChem CID 159561157) has the molecular formula C72H78Cl3N9O9 and a molecular weight of 1319.83 g/mol. Its IUPAC name is 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate.

Molecular Properties

Compound Name3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
PubChem CID159561157
Molecular FormulaC72H78Cl3N9O9
Molecular Weight1319.83 g/mol
Exact Mass1317.50
IUPAC Name3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3c2ccn3C)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Cl)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Cl)cc3c2ccn3C)c2ccccc21
InChIInChI=1S/C25H28ClN3O3.C24H26ClN3O3.C23H24ClN3O3/c1-4-8-19(15-24(30)32-5-2)29-22-10-7-6-9-21(22)28(25(29)31)16-17-13-18(26)14-23-20(17)11-12-27(23)3;1-3-7-18(14-23(29)31-4-2)28-22-9-6-5-8-21(22)27(24(28)30)15-16-12-17(25)13-20-19(16)10-11-26-20;1-3-6-17(13-22(28)29)27-20-8-5-4-7-19(20)26(23(27)30)14-15-11-16(24)12-21-18(15)9-10-25(21)2/h6-7,9-14,19H,4-5,8,15-16H2,1-3H3;5-6,8-13,18,26H,3-4,7,14-15H2,1-2H3;4-5,7-12,17H,3,6,13-14H2,1-2H3,(H,28,29)
InChIKeyMGQIHUKPZOZDPQ-UHFFFAOYSA-N
XLogP15.38
TPSA196.34 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.83
LogP ≤ 515.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The IUPAC name of 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate (CID 159561157) is 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate.
What is the SMILES notation for 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The canonical SMILES for 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate is CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3c2ccn3C)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Cl)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Cl)cc3c2ccn3C)c2ccccc21.
What is the InChIKey of 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The InChIKey is MGQIHUKPZOZDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3.C24H26ClN3O3.C23H24ClN3O3/c1-4-8-19(15-24(30)32-5-2)29-22-10-7-6-9-21(22)28(25(29)31)16-17-13-18(26)14-23-20(17)11-12-27(23)3;1-3-7-18(14-23(29)31-4-2)28-22-9-6-5-8-21(22)27(24(28)30)15-16-12-17(25)13-20-19(16)10-11-26-20;1-3-6-17(13-22(28)29)27-20-8-5-4-7-19(20)26(23(27)30)14-15-11-16(24)12-21-18(15)9-10-25(21)2/h6-7,9-14,19H,4-5,8,15-16H2,1-3H3;5-6,8-13,18,26H,3-4,7,14-15H2,1-2H3;4-5,7-12,17H,3,6,13-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate has a molecular weight of 1319.83 g/mol, XLogP of 15.38, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-[3-[(6-chloro-1-methylindol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate is sourced from PubChem (CID 159561157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).