ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate

C20H23NO3 — CID 10358966

IUPACethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC(=O)C2CCc3c([nH]c4ccccc34)[C@]21C
InChIInChI=1S/C20H23NO3/c1-3-24-19(23)15-10-11-17(22)14-9-8-13-12-6-4-5-7-16(12)21-18(13)20(14,15)2/h4-7,14-15,21H,3,8-11H2,1-2H3/t14?,15-,20-/m1/s1
InChIKeyOBAJTAWJCKSBCY-XUERPSFUSA-N
MW325.41 g/mol
LogP3.53
Rot. Bonds2

About ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate

ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate (PubChem CID 10358966) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate
PubChem CID10358966
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC(=O)C2CCc3c([nH]c4ccccc34)[C@]21C
InChIInChI=1S/C20H23NO3/c1-3-24-19(23)15-10-11-17(22)14-9-8-13-12-6-4-5-7-16(12)21-18(13)20(14,15)2/h4-7,14-15,21H,3,8-11H2,1-2H3/t14?,15-,20-/m1/s1
InChIKeyOBAJTAWJCKSBCY-XUERPSFUSA-N
XLogP3.53
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 101256710
1-O-ethyl 6-O-methyl (1S,6S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1,6-dicarboxylate
CID 101256715
2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid
CID 101256721
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
ethyl (3R)-4-oxo-1,2,3,9-tetrahydrocarbazole-3-carboxylate
CID 139081220
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
ethyl 2-(2-ethoxy-2-oxoethyl)-1-oxo-2,3,4,9-tetrahydrocarbazole-3-carboxylate
CID 156612660
ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
CID 58843650
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
ethyl (1S,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 170695108

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate?
The IUPAC name of ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate (CID 10358966) is ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate.
What is the SMILES notation for ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate?
The canonical SMILES for ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate is CCOC(=O)[C@H]1CCC(=O)C2CCc3c([nH]c4ccccc34)[C@]21C.
What is the InChIKey of ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate?
The InChIKey is OBAJTAWJCKSBCY-XUERPSFUSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-24-19(23)15-10-11-17(22)14-9-8-13-12-6-4-5-7-16(12)21-18(13)20(14,15)2/h4-7,14-15,21H,3,8-11H2,1-2H3/t14?,15-,20-/m1/s1.
What are the key properties of ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate?
ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate is sourced from PubChem (CID 10358966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).