methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate

C24H19N3O4 — CID 5327729

IUPACmethyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H19N3O4/c1-31-20(28)10-11-27-13-17(15-7-3-5-9-19(15)27)22-21(23(29)26-24(22)30)16-12-25-18-8-4-2-6-14(16)18/h2-9,12-13,25H,10-11H2,1H3,(H,26,29,30)
InChIKeyPQDAIRCIYCDBGO-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.25
Rot. Bonds5

About methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate

methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate (PubChem CID 5327729) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate
PubChem CID5327729
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Namemethyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H19N3O4/c1-31-20(28)10-11-27-13-17(15-7-3-5-9-19(15)27)22-21(23(29)26-24(22)30)16-12-25-18-8-4-2-6-14(16)18/h2-9,12-13,25H,10-11H2,1H3,(H,26,29,30)
InChIKeyPQDAIRCIYCDBGO-UHFFFAOYSA-N
XLogP3.25
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate (CID 5327729) is methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate is COC(=O)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate?
The InChIKey is PQDAIRCIYCDBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-31-20(28)10-11-27-13-17(15-7-3-5-9-19(15)27)22-21(23(29)26-24(22)30)16-12-25-18-8-4-2-6-14(16)18/h2-9,12-13,25H,10-11H2,1H3,(H,26,29,30).
What are the key properties of methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate?
methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate has a molecular weight of 413.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propanoate is sourced from PubChem (CID 5327729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).