methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C31H36N2O4 — CID 10874765

IUPACmethyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@]23CCN(Cc2ccccc2)[C@@H]3[C@@H]([C@H]2CCC[C@H]2COC(C)=O)C1
InChIInChI=1S/C31H36N2O4/c1-20(34)37-19-22-11-8-12-23(22)24-17-25(30(35)36-2)28-31(26-13-6-7-14-27(26)32-28)15-16-33(29(24)31)18-21-9-4-3-5-10-21/h3-7,9-10,13-14,22-24,29,32H,8,11-12,15-19H2,1-2H3/t22-,23-,24+,29+,31+/m0/s1
InChIKeyIBUNCAUOUVNSAY-UEQRNRJWSA-N
MW500.64 g/mol
LogP5.05
Rot. Bonds6

About methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 10874765) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID10874765
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Namemethyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@]23CCN(Cc2ccccc2)[C@@H]3[C@@H]([C@H]2CCC[C@H]2COC(C)=O)C1
InChIInChI=1S/C31H36N2O4/c1-20(34)37-19-22-11-8-12-23(22)24-17-25(30(35)36-2)28-31(26-13-6-7-14-27(26)32-28)15-16-33(29(24)31)18-21-9-4-3-5-10-21/h3-7,9-10,13-14,22-24,29,32H,8,11-12,15-19H2,1-2H3/t22-,23-,24+,29+,31+/m0/s1
InChIKeyIBUNCAUOUVNSAY-UEQRNRJWSA-N
XLogP5.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate with MolForge

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Related Compounds

methyl (4aR,5R,12bS)-4-benzyl-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]-2,3,4a,5,6,8-hexahydro-1H-pyrido[2,3-d]carbazole-7-carboxylate
CID 10875972
methyl (3aS,4S,11bS)-3-benzyl-4-[(2S)-3-bromo-2-hydroxy-2-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 25034167
methyl (3aR,4S,11bS)-3-benzyl-4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 11827719
methyl (3aR,11bS)-3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 11114543
methyl (3aS,4R,11bR)-3-benzyl-4-[2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 100975602
methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 15940444
methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10940969
methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 14750125
methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10995600
methyl (3aR,4R,11bR)-3-[(Z)-2-chlorobut-2-enyl]-4-hydroxy-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10571480
methyl (1R,12S,19S)-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 15450073
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

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The IUPAC name of methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 10874765) is methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@]23CCN(Cc2ccccc2)[C@@H]3[C@@H]([C@H]2CCC[C@H]2COC(C)=O)C1.
What is the InChIKey of methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The InChIKey is IBUNCAUOUVNSAY-UEQRNRJWSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-20(34)37-19-22-11-8-12-23(22)24-17-25(30(35)36-2)28-31(26-13-6-7-14-27(26)32-28)15-16-33(29(24)31)18-21-9-4-3-5-10-21/h3-7,9-10,13-14,22-24,29,32H,8,11-12,15-19H2,1-2H3/t22-,23-,24+,29+,31+/m0/s1.
What are the key properties of methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 10874765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).