ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate

C19H21ClN2O2 — CID 164680790

IUPACethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate
SMILESCCOC(=O)N1CCC23C(=Nc4ccccc42)/C(=C/Cl)CC[C@]13C
InChIInChI=1S/C19H21ClN2O2/c1-3-24-17(23)22-11-10-19-14-6-4-5-7-15(14)21-16(19)13(12-20)8-9-18(19,22)2/h4-7,12H,3,8-11H2,1-2H3/b13-12+/t18-,19?/m0/s1
InChIKeyWBOCWOSUWMAKLS-ZPSQSSEPSA-N
MW344.84 g/mol
LogP4.55
Rot. Bonds1

About ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate

ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate (PubChem CID 164680790) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate
PubChem CID164680790
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Nameethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate
SMILESCCOC(=O)N1CCC23C(=Nc4ccccc42)/C(=C/Cl)CC[C@]13C
InChIInChI=1S/C19H21ClN2O2/c1-3-24-17(23)22-11-10-19-14-6-4-5-7-15(14)21-16(19)13(12-20)8-9-18(19,22)2/h4-7,12H,3,8-11H2,1-2H3/b13-12+/t18-,19?/m0/s1
InChIKeyWBOCWOSUWMAKLS-ZPSQSSEPSA-N
XLogP4.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate?
The IUPAC name of ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate (CID 164680790) is ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate is CCOC(=O)N1CCC23C(=Nc4ccccc42)/C(=C/Cl)CC[C@]13C.
What is the InChIKey of ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate?
The InChIKey is WBOCWOSUWMAKLS-ZPSQSSEPSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-3-24-17(23)22-11-10-19-14-6-4-5-7-15(14)21-16(19)13(12-20)8-9-18(19,22)2/h4-7,12H,3,8-11H2,1-2H3/b13-12+/t18-,19?/m0/s1.
What are the key properties of ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate?
ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate has a molecular weight of 344.84 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate is sourced from PubChem (CID 164680790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).