benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C21H22N2O4 — CID 22612543

IUPACbenzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)Cn1c(C(=O)OCc2ccccc2)cc2cccnc21
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-18(24)13-23-17(12-16-10-7-11-22-19(16)23)20(25)26-14-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3
InChIKeyXOYSRFIACPWODQ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.73
Rot. Bonds5

About benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate

benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 22612543) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID22612543
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namebenzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)Cn1c(C(=O)OCc2ccccc2)cc2cccnc21
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-18(24)13-23-17(12-16-10-7-11-22-19(16)23)20(25)26-14-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3
InChIKeyXOYSRFIACPWODQ-UHFFFAOYSA-N
XLogP3.73
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 22612543) is benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CC(C)(C)OC(=O)Cn1c(C(=O)OCc2ccccc2)cc2cccnc21.
What is the InChIKey of benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is XOYSRFIACPWODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2,3)27-18(24)13-23-17(12-16-10-7-11-22-19(16)23)20(25)26-14-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3.
What are the key properties of benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 22612543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).