tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate

C14H17ClN2O2 — CID 123936275

IUPACtert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCCc1cn(C(=O)OC(C)(C)C)c2ccc(Cl)nc12
InChIInChI=1S/C14H17ClN2O2/c1-5-9-8-17(13(18)19-14(2,3)4)10-6-7-11(15)16-12(9)10/h6-8H,5H2,1-4H3
InChIKeyNEAZSTUSLDDTNL-UHFFFAOYSA-N
MW280.75 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 123936275) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID123936275
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Nametert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCCc1cn(C(=O)OC(C)(C)C)c2ccc(Cl)nc12
InChIInChI=1S/C14H17ClN2O2/c1-5-9-8-17(13(18)19-14(2,3)4)10-6-7-11(15)16-12(9)10/h6-8H,5H2,1-4H3
InChIKeyNEAZSTUSLDDTNL-UHFFFAOYSA-N
XLogP4.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
CID 150385498
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
CID 153399786
CID 153399786
tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 146271375
tert-butyl 4-bromo-2-ethylimidazole-1-carboxylate
CID 130115493
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate
CID 166815331
tert-butyl 3-carbamoyl-5-methoxypyrrolo[3,2-b]pyridine-1-carboxylate
CID 144820320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate (CID 123936275) is tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate is CCc1cn(C(=O)OC(C)(C)C)c2ccc(Cl)nc12.
What is the InChIKey of tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is NEAZSTUSLDDTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-5-9-8-17(13(18)19-14(2,3)4)10-6-7-11(15)16-12(9)10/h6-8H,5H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 280.75 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 123936275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).