1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole

C20H18N4 — CID 122608917

IUPAC1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole
SMILESC#Cc1cnc2[nH]cc(-c3ccc4ncn(C(C)(C)C)c4c3)c2c1
InChIInChI=1S/C20H18N4/c1-5-13-8-15-16(11-22-19(15)21-10-13)14-6-7-17-18(9-14)24(12-23-17)20(2,3)4/h1,6-12H,2-4H3,(H,21,22)
InChIKeyUDPOFVPBOUXZSM-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.32
Rot. Bonds1

About 1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole

1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole (PubChem CID 122608917) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole.

Molecular Properties

Compound Name1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole
PubChem CID122608917
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole
SMILESC#Cc1cnc2[nH]cc(-c3ccc4ncn(C(C)(C)C)c4c3)c2c1
InChIInChI=1S/C20H18N4/c1-5-13-8-15-16(11-22-19(15)21-10-13)14-6-7-17-18(9-14)24(12-23-17)20(2,3)4/h1,6-12H,2-4H3,(H,21,22)
InChIKeyUDPOFVPBOUXZSM-UHFFFAOYSA-N
XLogP4.32
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine
CID 122608972
7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 122608698
7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 122608955
5-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-cyclopropylpyrimidin-2-amine
CID 122670278
5-methoxy-3-(3-propan-2-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 122608786
2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane
CID 122671466
7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine
CID 122670195
N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide
CID 122608737
1-cyclohexyl-6-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole
CID 122608897
1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
CID 122608789
1-[(4-fluorophenyl)methyl]-6-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole
CID 122608876
1-tert-butyl-5-(2-fluoro-3-phenylphenyl)benzimidazole
CID 118598402

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole?
The IUPAC name of 1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole (CID 122608917) is 1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole.
What is the SMILES notation for 1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole?
The canonical SMILES for 1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole is C#Cc1cnc2[nH]cc(-c3ccc4ncn(C(C)(C)C)c4c3)c2c1.
What is the InChIKey of 1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole?
The InChIKey is UDPOFVPBOUXZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4/c1-5-13-8-15-16(11-22-19(15)21-10-13)14-6-7-17-18(9-14)24(12-23-17)20(2,3)4/h1,6-12H,2-4H3,(H,21,22).
What are the key properties of 1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole?
1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole has a molecular weight of 314.39 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole is sourced from PubChem (CID 122608917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).