dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate

C16H17NO6 — CID 10567629

IUPACdimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate
SMILESCC[C@@]12c3ccccc3N(C(=O)OC)[C@@H]1OC(=O)[C@H]2C(=O)OC
InChIInChI=1S/C16H17NO6/c1-4-16-9-7-5-6-8-10(9)17(15(20)22-3)14(16)23-13(19)11(16)12(18)21-2/h5-8,11,14H,4H2,1-3H3/t11-,14-,16+/m1/s1
InChIKeyICQOJKBOMGPRCJ-XFJVYGCCSA-N
MW319.31 g/mol
LogP1.59
Rot. Bonds2

About dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate

dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate (PubChem CID 10567629) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate
PubChem CID10567629
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namedimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate
SMILESCC[C@@]12c3ccccc3N(C(=O)OC)[C@@H]1OC(=O)[C@H]2C(=O)OC
InChIInChI=1S/C16H17NO6/c1-4-16-9-7-5-6-8-10(9)17(15(20)22-3)14(16)23-13(19)11(16)12(18)21-2/h5-8,11,14H,4H2,1-3H3/t11-,14-,16+/m1/s1
InChIKeyICQOJKBOMGPRCJ-XFJVYGCCSA-N
XLogP1.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (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 (3aS,8bR)-2-amino-8b-propan-2-yl-3aH-furo[2,3-b]indole-1,4-dicarboxylate
CID 10936486
methyl 8b-(2-methylbut-3-en-2-yl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 85169011
trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 11799225
dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101206326
dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate
CID 135019935
[(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid
CID 54762432
methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate
CID 135019850
3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate
CID 3328543
trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 132965749

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate?
The IUPAC name of dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate (CID 10567629) is dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate is CC[C@@]12c3ccccc3N(C(=O)OC)[C@@H]1OC(=O)[C@H]2C(=O)OC.
What is the InChIKey of dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate?
The InChIKey is ICQOJKBOMGPRCJ-XFJVYGCCSA-N. The full InChI is InChI=1S/C16H17NO6/c1-4-16-9-7-5-6-8-10(9)17(15(20)22-3)14(16)23-13(19)11(16)12(18)21-2/h5-8,11,14H,4H2,1-3H3/t11-,14-,16+/m1/s1.
What are the key properties of dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate?
dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate has a molecular weight of 319.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate is sourced from PubChem (CID 10567629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).