ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate

C19H22N2O6 — CID 139248843

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate
SMILESCCOC(=O)CC1CN(C=O)c2ccc3cc(C(=O)OCC)n(C)c3c2O1
InChIInChI=1S/C19H22N2O6/c1-4-25-16(23)9-13-10-21(11-22)14-7-6-12-8-15(19(24)26-5-2)20(3)17(12)18(14)27-13/h6-8,11,13H,4-5,9-10H2,1-3H3
InChIKeyPAYQAJSJVBLACX-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.03
Rot. Bonds6

About ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate (PubChem CID 139248843) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate
PubChem CID139248843
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate
SMILESCCOC(=O)CC1CN(C=O)c2ccc3cc(C(=O)OCC)n(C)c3c2O1
InChIInChI=1S/C19H22N2O6/c1-4-25-16(23)9-13-10-21(11-22)14-7-6-12-8-15(19(24)26-5-2)20(3)17(12)18(14)27-13/h6-8,11,13H,4-5,9-10H2,1-3H3
InChIKeyPAYQAJSJVBLACX-UHFFFAOYSA-N
XLogP2.03
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 6,7-dichloro-1-methylindole-2-carboxylate
CID 56945983
ethyl 6-methylthieno[2,3-b]pyrrole-5-carboxylate
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ethyl 7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridine-2-carboxylate
CID 166475904
ethyl 5-fluoro-1-methylindole-2-carboxylate
CID 10775338
ethyl 1,6-dimethyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 58117012
ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323162
ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
CID 23091112
7-ethyl-1-methylindole-2-carboxylic acid
CID 131582394
ethyl 1,7-dimethylindole-5-carboxylate
CID 137376085
ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate
CID 101195071
ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-7,8-dihydro-6H-cyclopenta[g]indole-2-carboxylate
CID 68888919
ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-1-(1-methylindole-2-carbonyl)pyrrolidin-2-yl]acetate
CID 101259626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate (CID 139248843) is ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate is CCOC(=O)CC1CN(C=O)c2ccc3cc(C(=O)OCC)n(C)c3c2O1.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate?
The InChIKey is PAYQAJSJVBLACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-4-25-16(23)9-13-10-21(11-22)14-7-6-12-8-15(19(24)26-5-2)20(3)17(12)18(14)27-13/h6-8,11,13H,4-5,9-10H2,1-3H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-4-formyl-9-methyl-2,3-dihydropyrrolo[3,2-h][1,4]benzoxazine-8-carboxylate is sourced from PubChem (CID 139248843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).