methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate

C21H26N2O2 — CID 16724031

IUPACmethyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate
SMILESC=CCN1C(CC)C[C@@H]2CCc3c(c4ccccc4n3C(=O)OC)[C@@H]21
InChIInChI=1S/C21H26N2O2/c1-4-12-22-15(5-2)13-14-10-11-18-19(20(14)22)16-8-6-7-9-17(16)23(18)21(24)25-3/h4,6-9,14-15,20H,1,5,10-13H2,2-3H3/t14-,15?,20+/m0/s1
InChIKeyMIBKOBUCVMYQNW-UZMOSDRWSA-N
MW338.45 g/mol
LogP4.53
Rot. Bonds3

About methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate

methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate (PubChem CID 16724031) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate
PubChem CID16724031
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate
SMILESC=CCN1C(CC)C[C@@H]2CCc3c(c4ccccc4n3C(=O)OC)[C@@H]21
InChIInChI=1S/C21H26N2O2/c1-4-12-22-15(5-2)13-14-10-11-18-19(20(14)22)16-8-6-7-9-17(16)23(18)21(24)25-3/h4,6-9,14-15,20H,1,5,10-13H2,2-3H3/t14-,15?,20+/m0/s1
InChIKeyMIBKOBUCVMYQNW-UZMOSDRWSA-N
XLogP4.53
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate with MolForge

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Related Compounds

methyl 1-methyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate
CID 102085932
methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate
CID 10644691
tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
CID 51356521
ethyl 4-acetyl-2-cyclohexyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 72702213
methyl 3-but-3-en-2-yl-2-butylindole-1-carboxylate
CID 14066673
ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 72702339
dimethyl (1S,11S,12R,13E)-13-ethylidene-15-(2,2,2-trifluoroacetyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-3,11-dicarboxylate
CID 10575530
methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate
CID 14066683
methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 10665837
methyl 6,9-dioxo-8,10-dihydro-7H-phenanthridine-5-carboxylate
CID 10754571
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
ethenyl carbazole-9-carboxylate
CID 21059227

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate?
The IUPAC name of methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate (CID 16724031) is methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate.
What is the SMILES notation for methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate?
The canonical SMILES for methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate is C=CCN1C(CC)C[C@@H]2CCc3c(c4ccccc4n3C(=O)OC)[C@@H]21.
What is the InChIKey of methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate?
The InChIKey is MIBKOBUCVMYQNW-UZMOSDRWSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-4-12-22-15(5-2)13-14-10-11-18-19(20(14)22)16-8-6-7-9-17(16)23(18)21(24)25-3/h4,6-9,14-15,20H,1,5,10-13H2,2-3H3/t14-,15?,20+/m0/s1.
What are the key properties of methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate?
methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,10cR)-2-ethyl-1-prop-2-enyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate is sourced from PubChem (CID 16724031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).