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

C16H22N2O3 — CID 156781351

IUPACmethyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate
SMILESCOC(=O)CCN1CC2CCCN2c2cc(OC)ccc21
InChIInChI=1S/C16H22N2O3/c1-20-13-5-6-14-15(10-13)18-8-3-4-12(18)11-17(14)9-7-16(19)21-2/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyVDSZUNFLABSMML-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.05
Rot. Bonds4

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

methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate (PubChem CID 156781351) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate
PubChem CID156781351
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate
SMILESCOC(=O)CCN1CC2CCCN2c2cc(OC)ccc21
InChIInChI=1S/C16H22N2O3/c1-20-13-5-6-14-15(10-13)18-8-3-4-12(18)11-17(14)9-7-16(19)21-2/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyVDSZUNFLABSMML-UHFFFAOYSA-N
XLogP2.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(7-formyl-8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate
CID 176656280
8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 175590912
(3aS)-N-(4-methoxyphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide
CID 92707590
methyl 3-(3-amino-2,3-dihydroindol-1-yl)propanoate
CID 70997252
methyl 2-(6-methoxy-1-methyl-2,3-dihydroindol-3-yl)acetate
CID 115040747
methyl 3-(4-cyclobutyl-3-methyl-2-oxoimidazolidin-1-yl)propanoate
CID 116982611
(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342125
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid
CID 81305180
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 83982822
methyl 3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoate
CID 95154053
deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate
CID 22827886
methyl 5-[(3R)-3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-5-oxopentanoate
CID 42245196

Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate?
The IUPAC name of methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate (CID 156781351) is methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate.
What is the SMILES notation for methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate?
The canonical SMILES for methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate is COC(=O)CCN1CC2CCCN2c2cc(OC)ccc21.
What is the InChIKey of methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate?
The InChIKey is VDSZUNFLABSMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-13-5-6-14-15(10-13)18-8-3-4-12(18)11-17(14)9-7-16(19)21-2/h5-6,10,12H,3-4,7-9,11H2,1-2H3.
What are the key properties of methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate?
methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate has a molecular weight of 290.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)propanoate is sourced from PubChem (CID 156781351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).