methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

C27H21N3O6 — CID 126398646

IUPACmethyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c3ccccc32)o1
InChIInChI=1S/C27H21N3O6/c1-16-6-5-7-18(12-16)30-25(32)21(24(31)28-27(30)34)13-17-14-29(22-9-4-3-8-20(17)22)15-19-10-11-23(36-19)26(33)35-2/h3-14H,15H2,1-2H3,(H,28,31,34)/b21-13+
InChIKeyVRMABZLZEQEKBN-FYJGNVAPSA-N
MW483.48 g/mol
LogP4.04
Rot. Bonds5

About methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126398646) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
PubChem CID126398646
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC Namemethyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c3ccccc32)o1
InChIInChI=1S/C27H21N3O6/c1-16-6-5-7-18(12-16)30-25(32)21(24(31)28-27(30)34)13-17-14-29(22-9-4-3-8-20(17)22)15-19-10-11-23(36-19)26(33)35-2/h3-14H,15H2,1-2H3,(H,28,31,34)/b21-13+
InChIKeyVRMABZLZEQEKBN-FYJGNVAPSA-N
XLogP4.04
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate 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 5-[[3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396663
N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2290958
methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395296
methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 4030918
methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398232
(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126001248
1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924855
(5E)-1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329950
(5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126001196
methyl 5-[[3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398796
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1329322
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126398646) is methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c3ccccc32)o1.
What is the InChIKey of methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is VRMABZLZEQEKBN-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H21N3O6/c1-16-6-5-7-18(12-16)30-25(32)21(24(31)28-27(30)34)13-17-14-29(22-9-4-3-8-20(17)22)15-19-10-11-23(36-19)26(33)35-2/h3-14H,15H2,1-2H3,(H,28,31,34)/b21-13+.
What are the key properties of methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 483.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126398646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).