methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate

C29H30N2O5 — CID 15384842

IUPACmethyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2N(C(C)=O)c3ccc(C(C)=O)cc3[C@]23CCN(Cc2ccccc2)[C@@H]3[C@@H](C(C)=O)C1
InChIInChI=1S/C29H30N2O5/c1-17(32)21-10-11-25-24(14-21)29-12-13-30(16-20-8-6-5-7-9-20)26(29)22(18(2)33)15-23(28(35)36-4)27(29)31(25)19(3)34/h5-11,14,22,26H,12-13,15-16H2,1-4H3/t22-,26-,29+/m1/s1
InChIKeyZEZLBVBOZSVMTN-DPOVLBOKSA-N
MW486.57 g/mol
LogP3.80
Rot. Bonds5

About methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate

methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 15384842) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID15384842
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Namemethyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2N(C(C)=O)c3ccc(C(C)=O)cc3[C@]23CCN(Cc2ccccc2)[C@@H]3[C@@H](C(C)=O)C1
InChIInChI=1S/C29H30N2O5/c1-17(32)21-10-11-25-24(14-21)29-12-13-30(16-20-8-6-5-7-9-20)26(29)22(18(2)33)15-23(28(35)36-4)27(29)31(25)19(3)34/h5-11,14,22,26H,12-13,15-16H2,1-4H3/t22-,26-,29+/m1/s1
InChIKeyZEZLBVBOZSVMTN-DPOVLBOKSA-N
XLogP3.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3aS,4R)-4,7-diacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
CID 102092713
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 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
CID 66598906
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 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
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,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 (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
(1-benzyl-3,3-dimethylpyrrolidin-2-yl)-phenylmethanone
CID 42599284
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
CID 139295722

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The IUPAC name of 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) is methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The canonical SMILES for methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate is COC(=O)C1=C2N(C(C)=O)c3ccc(C(C)=O)cc3[C@]23CCN(Cc2ccccc2)[C@@H]3[C@@H](C(C)=O)C1.
What is the InChIKey of methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The InChIKey is ZEZLBVBOZSVMTN-DPOVLBOKSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-17(32)21-10-11-25-24(14-21)29-12-13-30(16-20-8-6-5-7-9-20)26(29)22(18(2)33)15-23(28(35)36-4)27(29)31(25)19(3)34/h5-11,14,22,26H,12-13,15-16H2,1-4H3/t22-,26-,29+/m1/s1.
What are the key properties of methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,11bS)-4,7,10-triacetyl-3-benzyl-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 15384842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).