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

C17H19NO4 — CID 10756699

IUPACmethyl (3aS,8bS)-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)CC(=O)O[C@H]12
InChIInChI=1S/C17H19NO4/c1-11(2)8-9-17-10-14(19)22-15(17)18(16(20)21-3)13-7-5-4-6-12(13)17/h4-8,15H,9-10H2,1-3H3/t15-,17-/m0/s1
InChIKeyPFUOKLBCFVJEKV-RDJZCZTQSA-N
MW301.34 g/mol
LogP3.14
Rot. Bonds2

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

methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate (PubChem CID 10756699) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
PubChem CID10756699
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl (3aS,8bS)-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)CC(=O)O[C@H]12
InChIInChI=1S/C17H19NO4/c1-11(2)8-9-17-10-14(19)22-15(17)18(16(20)21-3)13-7-5-4-6-12(13)17/h4-8,15H,9-10H2,1-3H3/t15-,17-/m0/s1
InChIKeyPFUOKLBCFVJEKV-RDJZCZTQSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 101118448
methyl 8b-(2-methylbut-3-en-2-yl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 85169011
6-bromo-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydrofuro[2,3-b]indol-2-one
CID 85250985
dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate
CID 10567629
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)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 11795554
dimethyl (3aS,8bR)-2-amino-8b-propan-2-yl-3aH-furo[2,3-b]indole-1,4-dicarboxylate
CID 10936486
dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101206326
2-[(3S)-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
CID 162397249
methyl 2-(2,4-dioxo-3,8b-dihydroindeno[1,2-b]furan-3a-yl)acetate
CID 155678104
(2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate
CID 11317854
methyl (1S,6R,14S)-20-bromo-15-methyl-4,5-dioxo-6-(2-oxoethyl)-13,15-diazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-13-carboxylate
CID 101443550

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The IUPAC name of methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate (CID 10756699) is methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate.
What is the SMILES notation for methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The canonical SMILES for methyl (3aS,8bS)-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)CC(=O)O[C@H]12.
What is the InChIKey of methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The InChIKey is PFUOKLBCFVJEKV-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11(2)8-9-17-10-14(19)22-15(17)18(16(20)21-3)13-7-5-4-6-12(13)17/h4-8,15H,9-10H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate is sourced from PubChem (CID 10756699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).