2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone

C21H13Cl2N5O2 — CID 145040863

IUPAC2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone
SMILESO=C(Cn1cnc2cc(Cl)c(Cl)cc21)c1c[nH]c2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C21H13Cl2N5O2/c22-15-7-18-19(8-16(15)23)28(11-27-18)10-20(29)14-9-26-17-6-12(2-3-13(14)17)30-21-24-4-1-5-25-21/h1-9,11,26H,10H2
InChIKeyHITALMZJBZECMQ-UHFFFAOYSA-N
MW438.27 g/mol
LogP5.29
Rot. Bonds5

About 2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone

2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone (PubChem CID 145040863) has the molecular formula C21H13Cl2N5O2 and a molecular weight of 438.27 g/mol. Its IUPAC name is 2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone
PubChem CID145040863
Molecular FormulaC21H13Cl2N5O2
Molecular Weight438.27 g/mol
Exact Mass437.04
IUPAC Name2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone
SMILESO=C(Cn1cnc2cc(Cl)c(Cl)cc21)c1c[nH]c2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C21H13Cl2N5O2/c22-15-7-18-19(8-16(15)23)28(11-27-18)10-20(29)14-9-26-17-6-12(2-3-13(14)17)30-21-24-4-1-5-25-21/h1-9,11,26H,10H2
InChIKeyHITALMZJBZECMQ-UHFFFAOYSA-N
XLogP5.29
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.27
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone?
The IUPAC name of 2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone (CID 145040863) is 2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone is O=C(Cn1cnc2cc(Cl)c(Cl)cc21)c1c[nH]c2cc(Oc3ncccn3)ccc12.
What is the InChIKey of 2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone?
The InChIKey is HITALMZJBZECMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O2/c22-15-7-18-19(8-16(15)23)28(11-27-18)10-20(29)14-9-26-17-6-12(2-3-13(14)17)30-21-24-4-1-5-25-21/h1-9,11,26H,10H2.
What are the key properties of 2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone?
2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone has a molecular weight of 438.27 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichlorobenzimidazol-1-yl)-1-(6-pyrimidin-2-yloxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 145040863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).