2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate

C20H23NO6 — CID 18719928

IUPAC2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate
SMILESCOc1ccc(C(=O)OCC(C)O)c2c1OC1CC(=O)C=C3N(C)CCC321
InChIInChI=1S/C20H23NO6/c1-11(22)10-26-19(24)13-4-5-14(25-3)18-17(13)20-6-7-21(2)15(20)8-12(23)9-16(20)27-18/h4-5,8,11,16,22H,6-7,9-10H2,1-3H3
InChIKeyCQCYUBQBVFSHDT-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.42
Rot. Bonds4

About 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate

2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate (PubChem CID 18719928) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate.

Molecular Properties

Compound Name2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate
PubChem CID18719928
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate
SMILESCOc1ccc(C(=O)OCC(C)O)c2c1OC1CC(=O)C=C3N(C)CCC321
InChIInChI=1S/C20H23NO6/c1-11(22)10-26-19(24)13-4-5-14(25-3)18-17(13)20-6-7-21(2)15(20)8-12(23)9-16(20)27-18/h4-5,8,11,16,22H,6-7,9-10H2,1-3H3
InChIKeyCQCYUBQBVFSHDT-UHFFFAOYSA-N
XLogP1.42
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate with MolForge

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Related Compounds

2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate
CID 18719919
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-amino-3-methylbutanoate
CID 70368425
ethyl (1R,12S)-9-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-4-carboxylate
CID 23252482
(1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one;trifluoroborane
CID 15981308
[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] acetate
CID 70948487
3-[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-N-propan-2-ylpropanamide
CID 58645980
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-2-amino-3-methylpentanoic acid
CID 131726793
(1S,12S,14R)-9-methoxy-4-methyl-16-(3-methylbut-2-enyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 173167292
[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate
CID 70961960
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261
(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;2-methylpropanoic acid
CID 68657756
[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate
CID 130439235

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate?
The IUPAC name of 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate (CID 18719928) is 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate.
What is the SMILES notation for 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate?
The canonical SMILES for 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate is COc1ccc(C(=O)OCC(C)O)c2c1OC1CC(=O)C=C3N(C)CCC321.
What is the InChIKey of 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate?
The InChIKey is CQCYUBQBVFSHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-11(22)10-26-19(24)13-4-5-14(25-3)18-17(13)20-6-7-21(2)15(20)8-12(23)9-16(20)27-18/h4-5,8,11,16,22H,6-7,9-10H2,1-3H3.
What are the key properties of 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate?
2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate is sourced from PubChem (CID 18719928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).