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

C32H32N2O4 — CID 10696985

IUPAC2-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
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23C[C@@H](C(=O)OCc2ccccc2)N(Cc2ccccc2)[C@H]3C[C@H]1C
InChIInChI=1S/C32H32N2O4/c1-21-17-27-32(24-15-9-10-16-25(24)33-29(32)28(21)31(36)37-2)18-26(34(27)19-22-11-5-3-6-12-22)30(35)38-20-23-13-7-4-8-14-23/h3-16,21,26-27,33H,17-20H2,1-2H3/t21-,26+,27+,32-/m1/s1
InChIKeyJHRDCQCAEIEXPJ-LCFAYYECSA-N
MW508.62 g/mol
LogP5.20
Rot. Bonds6

About 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

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 (PubChem CID 10696985) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID10696985
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name2-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
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23C[C@@H](C(=O)OCc2ccccc2)N(Cc2ccccc2)[C@H]3C[C@H]1C
InChIInChI=1S/C32H32N2O4/c1-21-17-27-32(24-15-9-10-16-25(24)33-29(32)28(21)31(36)37-2)18-26(34(27)19-22-11-5-3-6-12-22)30(35)38-20-23-13-7-4-8-14-23/h3-16,21,26-27,33H,17-20H2,1-2H3/t21-,26+,27+,32-/m1/s1
InChIKeyJHRDCQCAEIEXPJ-LCFAYYECSA-N
XLogP5.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
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
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
1-O'-tert-butyl 2-O'-methyl (2'S,3R,5'R)-2-oxo-5'-(phenylmethoxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 101403103
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,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
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C2Nc3ccccc3[C@@]23C[C@@H](C(=O)OCc2ccccc2)N(Cc2ccccc2)[C@H]3C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is JHRDCQCAEIEXPJ-LCFAYYECSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-21-17-27-32(24-15-9-10-16-25(24)33-29(32)28(21)31(36)37-2)18-26(34(27)19-22-11-5-3-6-12-22)30(35)38-20-23-13-7-4-8-14-23/h3-16,21,26-27,33H,17-20H2,1-2H3/t21-,26+,27+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 508.62 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10696985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).