1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate

C16H19ClN2O4 — CID 73013562

IUPAC1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2cc(C)c(Cl)nc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19ClN2O4/c1-6-22-14(20)11-8-10-7-9(2)12(17)18-13(10)19(11)15(21)23-16(3,4)5/h7-8H,6H2,1-5H3
InChIKeyYHVPLCBOGRAXEO-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.96
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate (PubChem CID 73013562) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate
PubChem CID73013562
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2cc(C)c(Cl)nc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19ClN2O4/c1-6-22-14(20)11-8-10-7-9(2)12(17)18-13(10)19(11)15(21)23-16(3,4)5/h7-8H,6H2,1-5H3
InChIKeyYHVPLCBOGRAXEO-UHFFFAOYSA-N
XLogP3.96
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl 6-bromo-5-hydroxypyrrolo[2,3-b]pyridine-1,2-dicarboxylate
CID 73013556
1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate
CID 129244554
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate
CID 165179994
1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
CID 146270204
ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 87797333
[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 175220618
5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate
CID 90013497
tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate
CID 139840186
1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate
CID 170683440
ethyl 7-chloro-5-methyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69415607

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate (CID 73013562) is 1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate is CCOC(=O)c1cc2cc(C)c(Cl)nc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
The InChIKey is YHVPLCBOGRAXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-6-22-14(20)11-8-10-7-9(2)12(17)18-13(10)19(11)15(21)23-16(3,4)5/h7-8H,6H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate has a molecular weight of 338.79 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate is sourced from PubChem (CID 73013562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).