tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate

C24H28N4O5 — CID 146172944

IUPACtert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-n3c(=O)n(C(=O)OC(C)(C)C)c4ccccc43)cnc21
InChIInChI=1S/C24H28N4O5/c1-23(2,3)32-21(30)26-12-11-15-13-16(14-25-19(15)26)27-17-9-7-8-10-18(17)28(20(27)29)22(31)33-24(4,5)6/h7-10,13-14H,11-12H2,1-6H3
InChIKeyRPKBABKQWSZGOE-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.27
Rot. Bonds1

About tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate

tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate (PubChem CID 146172944) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate
PubChem CID146172944
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Nametert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-n3c(=O)n(C(=O)OC(C)(C)C)c4ccccc43)cnc21
InChIInChI=1S/C24H28N4O5/c1-23(2,3)32-21(30)26-12-11-15-13-16(14-25-19(15)26)27-17-9-7-8-10-18(17)28(20(27)29)22(31)33-24(4,5)6/h7-10,13-14H,11-12H2,1-6H3
InChIKeyRPKBABKQWSZGOE-UHFFFAOYSA-N
XLogP4.27
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate
CID 146172706
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 167741125
tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate
CID 10801796
tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate
CID 166061240
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enyl]-2-oxobenzimidazole-1-carboxylate
CID 167524421
tert-butyl 2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 11020412
tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 86723941
tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate
CID 66891736
tert-butyl 4-phenylmethoxy-5-prop-1-en-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
CID 166005302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate (CID 146172944) is tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-n3c(=O)n(C(=O)OC(C)(C)C)c4ccccc43)cnc21.
What is the InChIKey of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate?
The InChIKey is RPKBABKQWSZGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-23(2,3)32-21(30)26-12-11-15-13-16(14-25-19(15)26)27-17-9-7-8-10-18(17)28(20(27)29)22(31)33-24(4,5)6/h7-10,13-14H,11-12H2,1-6H3.
What are the key properties of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate?
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 146172944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).