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

C20H23ClN2O3 — CID 10571480

IUPACmethyl (3aR,4R,11bR)-3-[(Z)-2-chlorobut-2-enyl]-4-hydroxy-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESC/C=C(\Cl)CN1CC[C@]23C(=C(C(=O)OC)C[C@@H](O)[C@H]12)Nc1ccccc13
InChIInChI=1S/C20H23ClN2O3/c1-3-12(21)11-23-9-8-20-14-6-4-5-7-15(14)22-17(20)13(19(25)26-2)10-16(24)18(20)23/h3-7,16,18,22,24H,8-11H2,1-2H3/b12-3-/t16-,18+,20+/m1/s1
InChIKeyAXWCXNSLRBQTBB-FOBJABTNSA-N
MW374.87 g/mol
LogP2.76
Rot. Bonds3

About 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

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 (PubChem CID 10571480) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (3aR,4R,11bR)-3-[(Z)-2-chlorobut-2-enyl]-4-hydroxy-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID10571480
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Namemethyl (3aR,4R,11bR)-3-[(Z)-2-chlorobut-2-enyl]-4-hydroxy-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESC/C=C(\Cl)CN1CC[C@]23C(=C(C(=O)OC)C[C@@H](O)[C@H]12)Nc1ccccc13
InChIInChI=1S/C20H23ClN2O3/c1-3-12(21)11-23-9-8-20-14-6-4-5-7-15(14)22-17(20)13(19(25)26-2)10-16(24)18(20)23/h3-7,16,18,22,24H,8-11H2,1-2H3/b12-3-/t16-,18+,20+/m1/s1
InChIKeyAXWCXNSLRBQTBB-FOBJABTNSA-N
XLogP2.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10712986
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 (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 (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 (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
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,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 (1R,12R,14R,18S)-14-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.015,18]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 101426924
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\Cl)CN1CC[C@]23C(=C(C(=O)OC)C[C@@H](O)[C@H]12)Nc1ccccc13.
What is the InChIKey of 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?
The InChIKey is AXWCXNSLRBQTBB-FOBJABTNSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-3-12(21)11-23-9-8-20-14-6-4-5-7-15(14)22-17(20)13(19(25)26-2)10-16(24)18(20)23/h3-7,16,18,22,24H,8-11H2,1-2H3/b12-3-/t16-,18+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 374.87 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10571480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).