methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C18H22N2O4 — CID 71886936

IUPACmethyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-24-18(23)15-11-12-7-5-6-10-14(12)20(15)17(22)16(21)19-13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3,(H,19,21)
InChIKeyTWLGADVQGJUHED-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.96
Rot. Bonds2

About methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 71886936) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID71886936
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-24-18(23)15-11-12-7-5-6-10-14(12)20(15)17(22)16(21)19-13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3,(H,19,21)
InChIKeyTWLGADVQGJUHED-UHFFFAOYSA-N
XLogP1.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
benzyl 1-(2-oxopropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 13326441
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,7aR)-1-(1-oxidopyridin-1-ium-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124741094
1-(2-methoxybenzoyl)-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 42958677
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94614244
methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 56807396
N-(4-anilinophenyl)-2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108524855
methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 100897868

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 71886936) is methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)C(=O)Nc1ccccc1.
What is the InChIKey of methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is TWLGADVQGJUHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-24-18(23)15-11-12-7-5-6-10-14(12)20(15)17(22)16(21)19-13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3,(H,19,21).
What are the key properties of methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 71886936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).