5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate

C26H28N2O4 — CID 11796983

IUPAC5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2N(Cc3ccccc3)CC[C@]23C(=C1C(=O)OC)Nc1ccccc13
InChIInChI=1S/C26H28N2O4/c1-3-32-24(29)18-15-21-26(13-14-28(21)16-17-9-5-4-6-10-17)19-11-7-8-12-20(19)27-23(26)22(18)25(30)31-2/h4-12,18,21,27H,3,13-16H2,1-2H3/t18-,21-,26+/m0/s1
InChIKeyPIAZMORVZOJMEX-RKVCDUFXSA-N
MW432.52 g/mol
LogP3.63
Rot. Bonds5

About 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate

5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate (PubChem CID 11796983) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate
PubChem CID11796983
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2N(Cc3ccccc3)CC[C@]23C(=C1C(=O)OC)Nc1ccccc13
InChIInChI=1S/C26H28N2O4/c1-3-32-24(29)18-15-21-26(13-14-28(21)16-17-9-5-4-6-10-17)19-11-7-8-12-20(19)27-23(26)22(18)25(30)31-2/h4-12,18,21,27H,3,13-16H2,1-2H3/t18-,21-,26+/m0/s1
InChIKeyPIAZMORVZOJMEX-RKVCDUFXSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate with MolForge

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Related Compounds

methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10600294
methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 5467555
methyl (2S,3aS,5S,11bR)-3-benzyl-5-but-1-en-2-yl-2-carbamoyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10837560
methyl (1R,11R,12S,17S)-12-ethyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10860758
methyl spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866045
methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866047
methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10788122
2-O-benzyl 6-O-methyl (2S,3aS,5R,11bR)-3-benzyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-2,6-dicarboxylate
CID 10696985
methyl 12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 75249768
methyl (1R,11S,12S,17S)-12-(2-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 163022249
methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
CID 10553023
methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
CID 10829989

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate?
The IUPAC name of 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate (CID 11796983) is 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate?
The canonical SMILES for 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate is CCOC(=O)[C@H]1C[C@@H]2N(Cc3ccccc3)CC[C@]23C(=C1C(=O)OC)Nc1ccccc13.
What is the InChIKey of 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate?
The InChIKey is PIAZMORVZOJMEX-RKVCDUFXSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-32-24(29)18-15-21-26(13-14-28(21)16-17-9-5-4-6-10-17)19-11-7-8-12-20(19)27-23(26)22(18)25(30)31-2/h4-12,18,21,27H,3,13-16H2,1-2H3/t18-,21-,26+/m0/s1.
What are the key properties of 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate?
5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate has a molecular weight of 432.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate is sourced from PubChem (CID 11796983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).