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

C24H18N2O5 — CID 11235347

IUPACmethyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(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
InChIKeyXMAWYJWBFIGONN-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.27
Rot. Bonds4

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

methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate (PubChem CID 11235347) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
PubChem CID11235347
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Namemethyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(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
InChIKeyXMAWYJWBFIGONN-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate (CID 11235347) is methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate is COC(=O)C1(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O.
What is the InChIKey of methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate?
The InChIKey is XMAWYJWBFIGONN-UHFFFAOYSA-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.
What are the key properties of methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate?
methyl 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 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 11235347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).