methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate

C20H22N2O4 — CID 11824391

IUPACmethyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate
SMILESCOC(=O)/C=C/N1CC/C=C(/C(=O)OC)c2[nH]c3ccccc3c2CC1
InChIInChI=1S/C20H22N2O4/c1-25-18(23)10-13-22-11-5-7-16(20(24)26-2)19-15(9-12-22)14-6-3-4-8-17(14)21-19/h3-4,6-8,10,13,21H,5,9,11-12H2,1-2H3/b13-10+,16-7+
InChIKeyPQLUECQIMPLIHX-PCXSKJIQSA-N
MW354.41 g/mol
LogP2.66
Rot. Bonds3

About methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate

methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate (PubChem CID 11824391) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate
PubChem CID11824391
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate
SMILESCOC(=O)/C=C/N1CC/C=C(/C(=O)OC)c2[nH]c3ccccc3c2CC1
InChIInChI=1S/C20H22N2O4/c1-25-18(23)10-13-22-11-5-7-16(20(24)26-2)19-15(9-12-22)14-6-3-4-8-17(14)21-19/h3-4,6-8,10,13,21H,5,9,11-12H2,1-2H3/b13-10+,16-7+
InChIKeyPQLUECQIMPLIHX-PCXSKJIQSA-N
XLogP2.66
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate with MolForge

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Related Compounds

methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate
CID 102369057
13-methoxycarbonyl-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2-carboxylic acid
CID 74052599
methyl 4-oxo-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylate
CID 23641083
methyl 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10756340
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
CID 90862980
methyl (2S)-2-(4-fluorophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 56849959
methyl (2R)-2-ethyl-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 56849963
dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate
CID 54699416
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
methyl 3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoate
CID 79896494
methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
CID 72733964

Frequently Asked Questions

What is the IUPAC name of methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate?
The IUPAC name of methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate (CID 11824391) is methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate.
What is the SMILES notation for methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate?
The canonical SMILES for methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate is COC(=O)/C=C/N1CC/C=C(/C(=O)OC)c2[nH]c3ccccc3c2CC1.
What is the InChIKey of methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate?
The InChIKey is PQLUECQIMPLIHX-PCXSKJIQSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-18(23)10-13-22-11-5-7-16(20(24)26-2)19-15(9-12-22)14-6-3-4-8-17(14)21-19/h3-4,6-8,10,13,21H,5,9,11-12H2,1-2H3/b13-10+,16-7+.
What are the key properties of methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate?
methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate is sourced from PubChem (CID 11824391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).