methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate

C24H18N2O5 — CID 139093182

IUPACmethyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C24H18N2O5/c1-30-20-19(15-11-25-17-9-5-3-7-13(15)17)21(27)24(22(20)28,23(29)31-2)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-26H,1-2H3/t24-/m1/s1
InChIKeyXMAWYJWBFIGONN-XMMPIXPASA-N
MW414.42 g/mol
LogP3.27
Rot. Bonds4

About methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate

methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate (PubChem CID 139093182) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
PubChem CID139093182
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Namemethyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C24H18N2O5/c1-30-20-19(15-11-25-17-9-5-3-7-13(15)17)21(27)24(22(20)28,23(29)31-2)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-26H,1-2H3/t24-/m1/s1
InChIKeyXMAWYJWBFIGONN-XMMPIXPASA-N
XLogP3.27
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate with MolForge

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Related Compounds

methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
CID 139193090
methyl (2S)-2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]propanoate
CID 46218510
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)
CID 159868233
dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)
CID 139193089
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
dimethyl 3,4-bis(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dicarboxylate
CID 163112824
3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione
CID 161218746
methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate
CID 177395048
methyl 4-(1H-indol-3-yl)-9H-carbazole-1-carboxylate
CID 631008
methyl acetate;3-methyl-1H-indole
CID 90804638
ethane;methyl 1H-indole-3-carboxylate
CID 143850313

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate (CID 139093182) is methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate is COC(=O)[C@@]1(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O.
What is the InChIKey of methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate?
The InChIKey is XMAWYJWBFIGONN-XMMPIXPASA-N. The full InChI is InChI=1S/C24H18N2O5/c1-30-20-19(15-11-25-17-9-5-3-7-13(15)17)21(27)24(22(20)28,23(29)31-2)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-26H,1-2H3/t24-/m1/s1.
What are the key properties of methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate?
methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 139093182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).