(3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one

C16H19NO2 — CID 135010587

IUPAC(3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one
SMILESC=CC[C@@]12C(=O)OC(C)(C)[C@@H]1N(C)c1ccccc12
InChIInChI=1S/C16H19NO2/c1-5-10-16-11-8-6-7-9-12(11)17(4)13(16)15(2,3)19-14(16)18/h5-9,13H,1,10H2,2-4H3/t13-,16-/m0/s1
InChIKeyBNJAMQYYCCUJIP-BBRMVZONSA-N
MW257.33 g/mol
LogP2.65
Rot. Bonds2

About (3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one

(3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one (PubChem CID 135010587) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one.

Molecular Properties

Compound Name(3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one
PubChem CID135010587
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one
SMILESC=CC[C@@]12C(=O)OC(C)(C)[C@@H]1N(C)c1ccccc12
InChIInChI=1S/C16H19NO2/c1-5-10-16-11-8-6-7-9-12(11)17(4)13(16)15(2,3)19-14(16)18/h5-9,13H,1,10H2,2-4H3/t13-,16-/m0/s1
InChIKeyBNJAMQYYCCUJIP-BBRMVZONSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,8bR)-4-[[(1R)-3-butyl-1,4-dimethyl-2,5-dioxocyclopent-3-en-1-yl]methyl]-2,3a-dihydro-1H-furo[2,3-b]indol-8b-yl] hexanoate
CID 44411069
[(3aS,8bR)-4-[[(1R)-3-butyl-1,4-dimethyl-2,5-dioxocyclopent-3-en-1-yl]methyl]-2,3a-dihydro-1H-furo[2,3-b]indol-8b-yl] acetate
CID 44411308
Dimethyl 1,4-dihydropyrrolo[1,2-a]indole-3a,4-dicarboxylate
CID 139231193
3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid
CID 175235307
3a,4,8b-trimethyl-1H-furo[2,3-b]indol-2-one
CID 5173188
methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate
CID 12955042
Tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate
CID 46188269
methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate
CID 46243286
ethyl 3-(2,2-dimethylpropyl)-1-methyl-2H-indole-3-carboxylate
CID 101274715
1-O-tert-butyl 3-O-ethyl 3-(2,2-dimethylpropyl)-2H-indole-1,3-dicarboxylate
CID 101274718
(1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one
CID 101431558
Tert-butyl 1,3-dimethyl-2-oxoindole-3-carboxylate
CID 101522172

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one?
The IUPAC name of (3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one (CID 135010587) is (3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one.
What is the SMILES notation for (3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one?
The canonical SMILES for (3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one is C=CC[C@@]12C(=O)OC(C)(C)[C@@H]1N(C)c1ccccc12.
What is the InChIKey of (3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one?
The InChIKey is BNJAMQYYCCUJIP-BBRMVZONSA-N. The full InChI is InChI=1S/C16H19NO2/c1-5-10-16-11-8-6-7-9-12(11)17(4)13(16)15(2,3)19-14(16)18/h5-9,13H,1,10H2,2-4H3/t13-,16-/m0/s1.
What are the key properties of (3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one?
(3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one has a molecular weight of 257.33 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-3,3,4-trimethyl-8b-prop-2-enyl-3aH-furo[3,4-b]indol-1-one is sourced from PubChem (CID 135010587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).