dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate

C21H20N2O7 — CID 54699416

IUPACdimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate
SMILESCOC(=O)/C=C1\C(O)=C(C(=O)OC)C2(C(=O)OC)c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C21H20N2O7/c1-28-15(24)10-14-17(25)16(19(26)29-2)21(20(27)30-3)18-12(8-9-23(14)21)11-6-4-5-7-13(11)22-18/h4-7,10,22,25H,8-9H2,1-3H3/b14-10+
InChIKeyHEEZBCMXICYKEL-GXDHUFHOSA-N
MW412.40 g/mol
LogP1.45
Rot. Bonds3

About dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate

dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate (PubChem CID 54699416) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate
PubChem CID54699416
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namedimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate
SMILESCOC(=O)/C=C1\C(O)=C(C(=O)OC)C2(C(=O)OC)c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C21H20N2O7/c1-28-15(24)10-14-17(25)16(19(26)29-2)21(20(27)30-3)18-12(8-9-23(14)21)11-6-4-5-7-13(11)22-18/h4-7,10,22,25H,8-9H2,1-3H3/b14-10+
InChIKeyHEEZBCMXICYKEL-GXDHUFHOSA-N
XLogP1.45
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 170405802
methyl 3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoate
CID 3703712
dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
CID 89261849
methyl (1S,2S)-16-ethylidene-2-formyl-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 171904540
methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 10066724
methyl (16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 134974421
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
12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
CID 71082768
methyl 5-benzyl-1,2,4a,6,7,12-hexahydroindolo[3,2-d][1]benzazepine-12b-carboxylate
CID 102466564
dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
CID 54587826
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2094166
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate?
The IUPAC name of dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate (CID 54699416) is dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate.
What is the SMILES notation for dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate?
The canonical SMILES for dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate is COC(=O)/C=C1\C(O)=C(C(=O)OC)C2(C(=O)OC)c3[nH]c4ccccc4c3CCN12.
What is the InChIKey of dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate?
The InChIKey is HEEZBCMXICYKEL-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-28-15(24)10-14-17(25)16(19(26)29-2)21(20(27)30-3)18-12(8-9-23(14)21)11-6-4-5-7-13(11)22-18/h4-7,10,22,25H,8-9H2,1-3H3/b14-10+.
What are the key properties of dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate?
dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate has a molecular weight of 412.40 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate is sourced from PubChem (CID 54699416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).