ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate

C16H21NO4 — CID 170905934

IUPACethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCOC(=O)C1NC2CC(c3ccco3)CC(=O)C2C1C
InChIInChI=1S/C16H21NO4/c1-3-20-16(19)15-9(2)14-11(17-15)7-10(8-12(14)18)13-5-4-6-21-13/h4-6,9-11,14-15,17H,3,7-8H2,1-2H3
InChIKeyCMMFBBGHWOFTSS-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.88
Rot. Bonds3

About ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate

ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 170905934) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID170905934
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCOC(=O)C1NC2CC(c3ccco3)CC(=O)C2C1C
InChIInChI=1S/C16H21NO4/c1-3-20-16(19)15-9(2)14-11(17-15)7-10(8-12(14)18)13-5-4-6-21-13/h4-6,9-11,14-15,17H,3,7-8H2,1-2H3
InChIKeyCMMFBBGHWOFTSS-UHFFFAOYSA-N
XLogP1.88
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate
CID 30772136
trans-ethyl (2R,4R)-3-(1-ethoxyethenyl)-2,4-bis(furan-2-yl)cyclobutane-1-carboxylate
CID 137384255
ethyl 6-(furan-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90759980
ethyl (1R,6R)-4-(4-fluorophenyl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41098733
ethyl 4-[(1S,2R)-2-(furan-2-yl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 97029153
ethyl (4S,5R,6R)-4-(furan-2-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7422537
ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate
CID 101357408
ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7449125
ethyl 5-[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]pentanoate
CID 97215479
ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 46237325
methyl 4-(furan-2-yl)piperidine-2-carboxylate
CID 117258292
ethyl N-[4-[[2-(furan-2-yl)cyclopropanecarbonyl]amino]phenyl]carbamate
CID 86851812

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate (CID 170905934) is ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate is CCOC(=O)C1NC2CC(c3ccco3)CC(=O)C2C1C.
What is the InChIKey of ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is CMMFBBGHWOFTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-20-16(19)15-9(2)14-11(17-15)7-10(8-12(14)18)13-5-4-6-21-13/h4-6,9-11,14-15,17H,3,7-8H2,1-2H3.
What are the key properties of ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate?
ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 170905934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).