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

C46H48Cl2N6O6 — CID 162075868

IUPAC3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Cl)cc3[nH]ccc23)c2ccccc21
InChIInChI=1S/C24H26ClN3O3.C22H22ClN3O3/c1-3-7-18(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;1-2-5-16(12-21(27)28)26-20-7-4-3-6-19(20)25(22(26)29)13-14-10-15(23)11-18-17(14)8-9-24-18/h5-6,8-13,18,26H,3-4,7,14-15H2,1-2H3;3-4,6-11,16,24H,2,5,12-13H2,1H3,(H,27,28)
InChIKeyZBRSGXOICIFHRO-UHFFFAOYSA-N
MW851.83 g/mol
LogP10.08
Rot. Bonds15

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

3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate (PubChem CID 162075868) has the molecular formula C46H48Cl2N6O6 and a molecular weight of 851.83 g/mol. Its IUPAC name is 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate.

Molecular Properties

Compound Name3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
PubChem CID162075868
Molecular FormulaC46H48Cl2N6O6
Molecular Weight851.83 g/mol
Exact Mass850.30
IUPAC Name3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Cl)cc3[nH]ccc23)c2ccccc21
InChIInChI=1S/C24H26ClN3O3.C22H22ClN3O3/c1-3-7-18(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;1-2-5-16(12-21(27)28)26-20-7-4-3-6-19(20)25(22(26)29)13-14-10-15(23)11-18-17(14)8-9-24-18/h5-6,8-13,18,26H,3-4,7,14-15H2,1-2H3;3-4,6-11,16,24H,2,5,12-13H2,1H3,(H,27,28)
InChIKeyZBRSGXOICIFHRO-UHFFFAOYSA-N
XLogP10.08
TPSA149.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.83
LogP ≤ 510.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The IUPAC name of 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate (CID 162075868) is 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate.
What is the SMILES notation for 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The canonical SMILES for 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate is CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Cl)cc3[nH]ccc23)c2ccccc21.
What is the InChIKey of 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The InChIKey is ZBRSGXOICIFHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3.C22H22ClN3O3/c1-3-7-18(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;1-2-5-16(12-21(27)28)26-20-7-4-3-6-19(20)25(22(26)29)13-14-10-15(23)11-18-17(14)8-9-24-18/h5-6,8-13,18,26H,3-4,7,14-15H2,1-2H3;3-4,6-11,16,24H,2,5,12-13H2,1H3,(H,27,28).
What are the key properties of 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate has a molecular weight of 851.83 g/mol, XLogP of 10.08, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-chloro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate is sourced from PubChem (CID 162075868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).