ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate

C17H15NO5 — CID 13380419

IUPACethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate
SMILESCCOC(=O)c1cn2c(c1C=O)-c1cc3c(cc1CC2)OCO3
InChIInChI=1S/C17H15NO5/c1-2-21-17(20)12-7-18-4-3-10-5-14-15(23-9-22-14)6-11(10)16(18)13(12)8-19/h5-8H,2-4,9H2,1H3
InChIKeyGWDLWAQHWSQFAQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.43
Rot. Bonds3

About ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate

ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate (PubChem CID 13380419) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate
PubChem CID13380419
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Nameethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate
SMILESCCOC(=O)c1cn2c(c1C=O)-c1cc3c(cc1CC2)OCO3
InChIInChI=1S/C17H15NO5/c1-2-21-17(20)12-7-18-4-3-10-5-14-15(23-9-22-14)6-11(10)16(18)13(12)8-19/h5-8H,2-4,9H2,1H3
InChIKeyGWDLWAQHWSQFAQ-UHFFFAOYSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 146180911
ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
CID 46197385
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate
CID 10830750
ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate
CID 141294442
ethyl 9-ethyl-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464710
ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 129199068
18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid;ethyl 18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 157075504
ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 88719613
ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
CID 3763417
ethyl (12S)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene-13-carboxylate
CID 56663135
ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 154495872

Frequently Asked Questions

What is the IUPAC name of ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate?
The IUPAC name of ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate (CID 13380419) is ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate?
The canonical SMILES for ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate is CCOC(=O)c1cn2c(c1C=O)-c1cc3c(cc1CC2)OCO3.
What is the InChIKey of ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate?
The InChIKey is GWDLWAQHWSQFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-21-17(20)12-7-18-4-3-10-5-14-15(23-9-22-14)6-11(10)16(18)13(12)8-19/h5-8H,2-4,9H2,1H3.
What are the key properties of ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate?
ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate is sourced from PubChem (CID 13380419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).