methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C20H22N2O3 — CID 94614244

IUPACmethyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)18-12-14-7-3-5-9-17(14)22(18)19(23)16-11-10-13-6-2-4-8-15(13)21-16/h2,4,6,8,10-11,14,17-18H,3,5,7,9,12H2,1H3/t14-,17+,18+/m1/s1
InChIKeyZHJWTAUBNVGZMH-JLSDUUJJSA-N
MW338.41 g/mol
LogP3.18
Rot. Bonds2

About methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 94614244) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID94614244
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)18-12-14-7-3-5-9-17(14)22(18)19(23)16-11-10-13-6-2-4-8-15(13)21-16/h2,4,6,8,10-11,14,17-18H,3,5,7,9,12H2,1H3/t14-,17+,18+/m1/s1
InChIKeyZHJWTAUBNVGZMH-JLSDUUJJSA-N
XLogP3.18
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl (2S,3aS,7aR)-1-(1-oxidopyridin-1-ium-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124741094
methyl (2S,3aS,7aS)-1-(1-oxidopyridin-1-ium-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94134323
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
methyl 1-[6-(cyclopropylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71937442
methyl (2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124816058
methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98716920
methyl (2S,3aR,7aR)-1-(5-methylfuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124801962
methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71886936
methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51075508
methyl (2S,3aR,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98716919

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 94614244) is methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2n1.
What is the InChIKey of methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is ZHJWTAUBNVGZMH-JLSDUUJJSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-25-20(24)18-12-14-7-3-5-9-17(14)22(18)19(23)16-11-10-13-6-2-4-8-15(13)21-16/h2,4,6,8,10-11,14,17-18H,3,5,7,9,12H2,1H3/t14-,17+,18+/m1/s1.
What are the key properties of methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 94614244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).