methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate

C18H18N2O4 — CID 101118448

IUPACmethyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@]2(CC=C(C)C)[C@H](C#N)C(=O)O[C@H]12
InChIInChI=1S/C18H18N2O4/c1-11(2)8-9-18-12-6-4-5-7-14(12)20(17(22)23-3)16(18)24-15(21)13(18)10-19/h4-8,13,16H,9H2,1-3H3/t13-,16+,18-/m1/s1
InChIKeyGOHHLDTVTOTNPR-RPVQJOFSSA-N
MW326.35 g/mol
LogP2.89
Rot. Bonds2

About methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate

methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate (PubChem CID 101118448) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
PubChem CID101118448
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@]2(CC=C(C)C)[C@H](C#N)C(=O)O[C@H]12
InChIInChI=1S/C18H18N2O4/c1-11(2)8-9-18-12-6-4-5-7-14(12)20(17(22)23-3)16(18)24-15(21)13(18)10-19/h4-8,13,16H,9H2,1-3H3/t13-,16+,18-/m1/s1
InChIKeyGOHHLDTVTOTNPR-RPVQJOFSSA-N
XLogP2.89
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 11795554
methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 23241821
methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 10756699
dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate
CID 10567629
methyl 8b-(2-methylbut-3-en-2-yl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 85169011
dimethyl (3aS,8bR)-2-amino-8b-propan-2-yl-3aH-furo[2,3-b]indole-1,4-dicarboxylate
CID 10936486
2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile
CID 11243776
2-[(3S)-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
CID 162397249
1-(4-methoxybenzoyl)-4-oxo-2,3-dihydroquinoline-2-carbonitrile
CID 10425250
dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101206326
methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate
CID 102460279
dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate
CID 135019935

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The IUPAC name of methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate (CID 101118448) is methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate.
What is the SMILES notation for methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The canonical SMILES for methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate is COC(=O)N1c2ccccc2[C@]2(CC=C(C)C)[C@H](C#N)C(=O)O[C@H]12.
What is the InChIKey of methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The InChIKey is GOHHLDTVTOTNPR-RPVQJOFSSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11(2)8-9-18-12-6-4-5-7-14(12)20(17(22)23-3)16(18)24-15(21)13(18)10-19/h4-8,13,16H,9H2,1-3H3/t13-,16+,18-/m1/s1.
What are the key properties of methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate is sourced from PubChem (CID 101118448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).