ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate

C19H23IN2O2 — CID 56649940

IUPACethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
SMILESC/C=C(\I)CN1CCc2c([nH]c3ccccc23)C1(C)C(=O)OCC
InChIInChI=1S/C19H23IN2O2/c1-4-13(20)12-22-11-10-15-14-8-6-7-9-16(14)21-17(15)19(22,3)18(23)24-5-2/h4,6-9,21H,5,10-12H2,1-3H3/b13-4-
InChIKeyJFUVTLJLHIDPHE-PQMHYQBVSA-N
MW438.31 g/mol
LogP4.14
Rot. Bonds4

About ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate

ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate (PubChem CID 56649940) has the molecular formula C19H23IN2O2 and a molecular weight of 438.31 g/mol. Its IUPAC name is ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID56649940
Molecular FormulaC19H23IN2O2
Molecular Weight438.31 g/mol
Exact Mass438.08
IUPAC Nameethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
SMILESC/C=C(\I)CN1CCc2c([nH]c3ccccc23)C1(C)C(=O)OCC
InChIInChI=1S/C19H23IN2O2/c1-4-13(20)12-22-11-10-15-14-8-6-7-9-16(14)21-17(15)19(22,3)18(23)24-5-2/h4,6-9,21H,5,10-12H2,1-3H3/b13-4-
InChIKeyJFUVTLJLHIDPHE-PQMHYQBVSA-N
XLogP4.14
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 3761803
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 101256710
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
CID 58843650
ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 42108608
2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid
CID 101256721
diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate
CID 10895704
1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxamide
CID 12708178
ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate
CID 10358966
ethyl (2R)-2-methyl-1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 97100067
diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
CID 101391443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate (CID 56649940) is ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate is C/C=C(\I)CN1CCc2c([nH]c3ccccc23)C1(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The InChIKey is JFUVTLJLHIDPHE-PQMHYQBVSA-N. The full InChI is InChI=1S/C19H23IN2O2/c1-4-13(20)12-22-11-10-15-14-8-6-7-9-16(14)21-17(15)19(22,3)18(23)24-5-2/h4,6-9,21H,5,10-12H2,1-3H3/b13-4-.
What are the key properties of ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate has a molecular weight of 438.31 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 56649940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).