tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate

C19H26N2O5 — CID 58542142

IUPACtert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCCOC(=O)Cc1c(CCCO)n(C(=O)OC(C)(C)C)c2cccnc12
InChIInChI=1S/C19H26N2O5/c1-5-25-16(23)12-13-14(9-7-11-22)21(18(24)26-19(2,3)4)15-8-6-10-20-17(13)15/h6,8,10,22H,5,7,9,11-12H2,1-4H3
InChIKeyJWRSAPIGBKPEDK-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 58542142) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID58542142
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCCOC(=O)Cc1c(CCCO)n(C(=O)OC(C)(C)C)c2cccnc12
InChIInChI=1S/C19H26N2O5/c1-5-25-16(23)12-13-14(9-7-11-22)21(18(24)26-19(2,3)4)15-8-6-10-20-17(13)15/h6,8,10,22H,5,7,9,11-12H2,1-4H3
InChIKeyJWRSAPIGBKPEDK-UHFFFAOYSA-N
XLogP2.85
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate (CID 58542142) is tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate is CCOC(=O)Cc1c(CCCO)n(C(=O)OC(C)(C)C)c2cccnc12.
What is the InChIKey of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is JWRSAPIGBKPEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-5-25-16(23)12-13-14(9-7-11-22)21(18(24)26-19(2,3)4)15-8-6-10-20-17(13)15/h6,8,10,22H,5,7,9,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 58542142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).