methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate

C27H28N2O4 — CID 102092713

IUPACmethyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2N(C(C)=O)c3ccccc3C23CCN(Cc2ccccc2)[C@H]3[C@H](C(C)=O)C1
InChIInChI=1S/C27H28N2O4/c1-17(30)20-15-21(26(32)33-3)25-27(22-11-7-8-12-23(22)29(25)18(2)31)13-14-28(24(20)27)16-19-9-5-4-6-10-19/h4-12,20,24H,13-16H2,1-3H3/t20-,24-,27?/m0/s1
InChIKeyLUOFPBLKOFUOKI-DEHGSCIJSA-N
MW444.53 g/mol
LogP3.60
Rot. Bonds4

About methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate

methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 102092713) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID102092713
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Namemethyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2N(C(C)=O)c3ccccc3C23CCN(Cc2ccccc2)[C@H]3[C@H](C(C)=O)C1
InChIInChI=1S/C27H28N2O4/c1-17(30)20-15-21(26(32)33-3)25-27(22-11-7-8-12-23(22)29(25)18(2)31)13-14-28(24(20)27)16-19-9-5-4-6-10-19/h4-12,20,24H,13-16H2,1-3H3/t20-,24-,27?/m0/s1
InChIKeyLUOFPBLKOFUOKI-DEHGSCIJSA-N
XLogP3.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
CID 15384842
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
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 (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 (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,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,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 (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 14750148
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,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

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The IUPAC name of methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate (CID 102092713) is methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate.
What is the SMILES notation for methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The canonical SMILES for methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate is COC(=O)C1=C2N(C(C)=O)c3ccccc3C23CCN(Cc2ccccc2)[C@H]3[C@H](C(C)=O)C1.
What is the InChIKey of methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The InChIKey is LUOFPBLKOFUOKI-DEHGSCIJSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17(30)20-15-21(26(32)33-3)25-27(22-11-7-8-12-23(22)29(25)18(2)31)13-14-28(24(20)27)16-19-9-5-4-6-10-19/h4-12,20,24H,13-16H2,1-3H3/t20-,24-,27?/m0/s1.
What are the key properties of methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 102092713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).