methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate

C17H22N2O4 — CID 176656280

IUPACmethyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate
SMILESCOC(=O)CCN1CC2CCCN2c2cc(OC)c(C=O)cc21
InChIInChI=1S/C17H22N2O4/c1-22-16-9-15-14(8-12(16)11-20)18(7-5-17(21)23-2)10-13-4-3-6-19(13)15/h8-9,11,13H,3-7,10H2,1-2H3
InChIKeyKDUZYXWUVVKJQP-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.86
Rot. Bonds5

About methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate

methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate (PubChem CID 176656280) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate
PubChem CID176656280
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate
SMILESCOC(=O)CCN1CC2CCCN2c2cc(OC)c(C=O)cc21
InChIInChI=1S/C17H22N2O4/c1-22-16-9-15-14(8-12(16)11-20)18(7-5-17(21)23-2)10-13-4-3-6-19(13)15/h8-9,11,13H,3-7,10H2,1-2H3
InChIKeyKDUZYXWUVVKJQP-UHFFFAOYSA-N
XLogP1.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate
CID 156781351
methyl 3-(3-amino-2,3-dihydroindol-1-yl)propanoate
CID 70997252
methyl 3-(4-cyclobutyl-3-methyl-2-oxoimidazolidin-1-yl)propanoate
CID 116982611
[(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite
CID 126689852
methyl 3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoate
CID 95154053
4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 92707721
methyl 3-(4-cyclopentylpiperazin-1-yl)propanoate
CID 60745212
methyl 3-(3,4-dimethyl-2-oxoimidazolidin-1-yl)propanoate
CID 116982599
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761
methyl 3-(2-oxo-4-propan-2-ylimidazolidin-1-yl)propanoate
CID 116980354
methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate
CID 129374649
(6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 171782415

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate?
The IUPAC name of methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate (CID 176656280) is methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate.
What is the SMILES notation for methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate?
The canonical SMILES for methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate is COC(=O)CCN1CC2CCCN2c2cc(OC)c(C=O)cc21.
What is the InChIKey of methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate?
The InChIKey is KDUZYXWUVVKJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-22-16-9-15-14(8-12(16)11-20)18(7-5-17(21)23-2)10-13-4-3-6-19(13)15/h8-9,11,13H,3-7,10H2,1-2H3.
What are the key properties of methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate?
methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate has a molecular weight of 318.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate is sourced from PubChem (CID 176656280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).