methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate

C24H18Cl2N4O2 — CID 137314636

IUPACmethyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(-c3c[nH]c4ncccc34)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C24H18Cl2N4O2/c1-32-24(31)15-6-4-14(5-7-15)8-10-30-21-12-19(26)18(25)11-20(21)29-23(30)17-13-28-22-16(17)3-2-9-27-22/h2-7,9,11-13H,8,10H2,1H3,(H,27,28)
InChIKeyVSDJHKQCIRORHV-UHFFFAOYSA-N
MW465.34 g/mol
LogP5.92
Rot. Bonds5

About methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate

methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate (PubChem CID 137314636) has the molecular formula C24H18Cl2N4O2 and a molecular weight of 465.34 g/mol. Its IUPAC name is methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate
PubChem CID137314636
Molecular FormulaC24H18Cl2N4O2
Molecular Weight465.34 g/mol
Exact Mass464.08
IUPAC Namemethyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(-c3c[nH]c4ncccc34)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C24H18Cl2N4O2/c1-32-24(31)15-6-4-14(5-7-15)8-10-30-21-12-19(26)18(25)11-20(21)29-23(30)17-13-28-22-16(17)3-2-9-27-22/h2-7,9,11-13H,8,10H2,1H3,(H,27,28)
InChIKeyVSDJHKQCIRORHV-UHFFFAOYSA-N
XLogP5.92
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate (CID 137314636) is methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCn2c(-c3c[nH]c4ncccc34)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate?
The InChIKey is VSDJHKQCIRORHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O2/c1-32-24(31)15-6-4-14(5-7-15)8-10-30-21-12-19(26)18(25)11-20(21)29-23(30)17-13-28-22-16(17)3-2-9-27-22/h2-7,9,11-13H,8,10H2,1H3,(H,27,28).
What are the key properties of methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate?
methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate has a molecular weight of 465.34 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate is sourced from PubChem (CID 137314636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).