methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C20H24FNO3 — CID 56807396

IUPACmethyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1F
InChIInChI=1S/C20H24FNO3/c1-25-20(24)18-10-12-6-2-5-9-17(12)22(18)19(23)15-11-14(15)13-7-3-4-8-16(13)21/h3-4,7-8,12,14-15,17-18H,2,5-6,9-11H2,1H3
InChIKeyDRSCSOFFIPGANH-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.26
Rot. Bonds3

About methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 56807396) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID56807396
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Namemethyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1F
InChIInChI=1S/C20H24FNO3/c1-25-20(24)18-10-12-6-2-5-9-17(12)22(18)19(23)15-11-14(15)13-7-3-4-8-16(13)21/h3-4,7-8,12,14-15,17-18H,2,5-6,9-11H2,1H3
InChIKeyDRSCSOFFIPGANH-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl 2-(2-fluorophenyl)cyclohexane-1-carboxylate
CID 82243393
methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124790792
1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169141
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
methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71886936
[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
CID 67825568
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
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,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 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 56807396) is methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1F.
What is the InChIKey of methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is DRSCSOFFIPGANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-25-20(24)18-10-12-6-2-5-9-17(12)22(18)19(23)15-11-14(15)13-7-3-4-8-16(13)21/h3-4,7-8,12,14-15,17-18H,2,5-6,9-11H2,1H3.
What are the key properties of methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 345.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 56807396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).