tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate

C21H23N3O3 — CID 167524421

IUPACtert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate
SMILESCc1ccc(/C=C/Cn2c(=O)n(C(=O)OC(C)(C)C)c3ccccc32)nc1
InChIInChI=1S/C21H23N3O3/c1-15-11-12-16(22-14-15)8-7-13-23-17-9-5-6-10-18(17)24(19(23)25)20(26)27-21(2,3)4/h5-12,14H,13H2,1-4H3/b8-7+
InChIKeySBBSTXIEPHHIFH-BQYQJAHWSA-N
MW365.43 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate

tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate (PubChem CID 167524421) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate
PubChem CID167524421
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nametert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate
SMILESCc1ccc(/C=C/Cn2c(=O)n(C(=O)OC(C)(C)C)c3ccccc32)nc1
InChIInChI=1S/C21H23N3O3/c1-15-11-12-16(22-14-15)8-7-13-23-17-9-5-6-10-18(17)24(19(23)25)20(26)27-21(2,3)4/h5-12,14H,13H2,1-4H3/b8-7+
InChIKeySBBSTXIEPHHIFH-BQYQJAHWSA-N
XLogP4.00
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
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CID 172553800
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CID 57066051
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate
CID 146172944
tert-butyl 2,5-bis[dimethyl(phenyl)silyl]pyrrole-1-carboxylate
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tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
CID 18334926
benzyl N-[3-(5-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169471077
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate (CID 167524421) is tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate is Cc1ccc(/C=C/Cn2c(=O)n(C(=O)OC(C)(C)C)c3ccccc32)nc1.
What is the InChIKey of tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate?
The InChIKey is SBBSTXIEPHHIFH-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15-11-12-16(22-14-15)8-7-13-23-17-9-5-6-10-18(17)24(19(23)25)20(26)27-21(2,3)4/h5-12,14H,13H2,1-4H3/b8-7+.
What are the key properties of tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate?
tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 167524421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).