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

C28H31N3O3 — CID 10837560

IUPACmethyl (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
SMILESC=C(CC)[C@@H]1C[C@@H]2N(Cc3ccccc3)[C@H](C(N)=O)C[C@]23C(=C1C(=O)OC)Nc1ccccc13
InChIInChI=1S/C28H31N3O3/c1-4-17(2)19-14-23-28(15-22(26(29)32)31(23)16-18-10-6-5-7-11-18)20-12-8-9-13-21(20)30-25(28)24(19)27(33)34-3/h5-13,19,22-23,30H,2,4,14-16H2,1,3H3,(H2,29,32)/t19-,22-,23-,28+/m0/s1
InChIKeyFMUKBUMKZOGBGI-CBGTVWSLSA-N
MW457.57 g/mol
LogP3.89
Rot. Bonds6

About 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

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 (PubChem CID 10837560) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10837560
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Namemethyl (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
SMILESC=C(CC)[C@@H]1C[C@@H]2N(Cc3ccccc3)[C@H](C(N)=O)C[C@]23C(=C1C(=O)OC)Nc1ccccc13
InChIInChI=1S/C28H31N3O3/c1-4-17(2)19-14-23-28(15-22(26(29)32)31(23)16-18-10-6-5-7-11-18)20-12-8-9-13-21(20)30-25(28)24(19)27(33)34-3/h5-13,19,22-23,30H,2,4,14-16H2,1,3H3,(H2,29,32)/t19-,22-,23-,28+/m0/s1
InChIKeyFMUKBUMKZOGBGI-CBGTVWSLSA-N
XLogP3.89
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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
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
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
methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
CID 10829989
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 (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
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622
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 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
(1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68534665

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC)[C@@H]1C[C@@H]2N(Cc3ccccc3)[C@H](C(N)=O)C[C@]23C(=C1C(=O)OC)Nc1ccccc13.
What is the InChIKey of 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?
The InChIKey is FMUKBUMKZOGBGI-CBGTVWSLSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-17(2)19-14-23-28(15-22(26(29)32)31(23)16-18-10-6-5-7-11-18)20-12-8-9-13-21(20)30-25(28)24(19)27(33)34-3/h5-13,19,22-23,30H,2,4,14-16H2,1,3H3,(H2,29,32)/t19-,22-,23-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10837560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).