2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate

C22H30N2O4 — CID 58707677

IUPAC2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate
SMILESCOCCOC(=O)N1CCc2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)ccc21
InChIInChI=1S/C22H30N2O4/c1-27-13-14-28-22(26)24-12-10-17-15-18(8-9-20(17)24)21(25)23-11-4-6-16-5-2-3-7-19(16)23/h8-9,15-16,19H,2-7,10-14H2,1H3/t16-,19-/m1/s1
InChIKeyNGQMLQRYIRIEOH-VQIMIIECSA-N
MW386.49 g/mol
LogP3.63
Rot. Bonds4

About 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate

2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 58707677) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate
PubChem CID58707677
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate
SMILESCOCCOC(=O)N1CCc2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)ccc21
InChIInChI=1S/C22H30N2O4/c1-27-13-14-28-22(26)24-12-10-17-15-18(8-9-20(17)24)21(25)23-11-4-6-16-5-2-3-7-19(16)23/h8-9,15-16,19H,2-7,10-14H2,1H3/t16-,19-/m1/s1
InChIKeyNGQMLQRYIRIEOH-VQIMIIECSA-N
XLogP3.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate
CID 58708198
[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone
CID 58708097
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone
CID 82747080
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 9489586
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-hydroxyphenyl)methanone
CID 107075495
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61170398

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate (CID 58707677) is 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate is COCCOC(=O)N1CCc2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)ccc21.
What is the InChIKey of 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is NGQMLQRYIRIEOH-VQIMIIECSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-27-13-14-28-22(26)24-12-10-17-15-18(8-9-20(17)24)21(25)23-11-4-6-16-5-2-3-7-19(16)23/h8-9,15-16,19H,2-7,10-14H2,1H3/t16-,19-/m1/s1.
What are the key properties of 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58707677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).