methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C25H27N3O3 — CID 10788122

IUPACmethyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23C[C@@H](C(N)=O)N(Cc2ccccc2)[C@H]3C[C@H]1C
InChIInChI=1S/C25H27N3O3/c1-15-12-20-25(13-19(23(26)29)28(20)14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)27-22(25)21(15)24(30)31-2/h3-11,15,19-20,27H,12-14H2,1-2H3,(H2,26,29)/t15-,19+,20+,25-/m1/s1
InChIKeyLEIPIYHOZWIKMZ-KGIZNGARSA-N
MW417.51 g/mol
LogP2.95
Rot. Bonds4

About methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 10788122) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID10788122
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23C[C@@H](C(N)=O)N(Cc2ccccc2)[C@H]3C[C@H]1C
InChIInChI=1S/C25H27N3O3/c1-15-12-20-25(13-19(23(26)29)28(20)14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)27-22(25)21(15)24(30)31-2/h3-11,15,19-20,27H,12-14H2,1-2H3,(H2,26,29)/t15-,19+,20+,25-/m1/s1
InChIKeyLEIPIYHOZWIKMZ-KGIZNGARSA-N
XLogP2.95
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate with MolForge

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Related Compounds

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
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
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 (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622
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
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68534665
methyl (1R,11S,12S,17S)-12-(2-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 163022249
methyl 12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 75249768

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The IUPAC name of 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) is methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.
What is the SMILES notation for methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The canonical SMILES for methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23C[C@@H](C(N)=O)N(Cc2ccccc2)[C@H]3C[C@H]1C.
What is the InChIKey of methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The InChIKey is LEIPIYHOZWIKMZ-KGIZNGARSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-15-12-20-25(13-19(23(26)29)28(20)14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)27-22(25)21(15)24(30)31-2/h3-11,15,19-20,27H,12-14H2,1-2H3,(H2,26,29)/t15-,19+,20+,25-/m1/s1.
What are the key properties of methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 10788122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).