tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate

C19H22N2O3 — CID 86723941

IUPACtert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(=O)n(Cc3ccccc3)cc21
InChIInChI=1S/C19H22N2O3/c1-19(2,3)24-18(23)21-10-9-15-11-17(22)20(13-16(15)21)12-14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3
InChIKeyRVTGIRNOBAQGBU-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 86723941) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID86723941
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nametert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(=O)n(Cc3ccccc3)cc21
InChIInChI=1S/C19H22N2O3/c1-19(2,3)24-18(23)21-10-9-15-11-17(22)20(13-16(15)21)12-14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3
InChIKeyRVTGIRNOBAQGBU-UHFFFAOYSA-N
XLogP3.19
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate
CID 89464407
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate
CID 66891736
tert-butyl 5-(aminomethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 178200769
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 175695543
tert-butyl 2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 11020412
tert-butyl 5-(1-hydroxypropan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 117444696
tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate
CID 107242303
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
CID 82382818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate (CID 86723941) is tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(=O)n(Cc3ccccc3)cc21.
What is the InChIKey of tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is RVTGIRNOBAQGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-19(2,3)24-18(23)21-10-9-15-11-17(22)20(13-16(15)21)12-14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 86723941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).