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

C27H25N3O5 — CID 102019849

IUPAC2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate
SMILESCC(=O)OCCOCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C27H25N3O5/c1-17(31)35-14-13-34-12-11-30-16-21(19-8-4-6-10-23(19)30)25-24(26(32)29(2)27(25)33)20-15-28-22-9-5-3-7-18(20)22/h3-10,15-16,28H,11-14H2,1-2H3
InChIKeyYXXDHKPHFDFFNR-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.61
Rot. Bonds8

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

2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate (PubChem CID 102019849) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate
PubChem CID102019849
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate
SMILESCC(=O)OCCOCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C27H25N3O5/c1-17(31)35-14-13-34-12-11-30-16-21(19-8-4-6-10-23(19)30)25-24(26(32)29(2)27(25)33)20-15-28-22-9-5-3-7-18(20)22/h3-10,15-16,28H,11-14H2,1-2H3
InChIKeyYXXDHKPHFDFFNR-UHFFFAOYSA-N
XLogP3.61
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-yl)-1-methyl-4-[1-(2-phenylethyl)indol-3-yl]pyrrole-2,5-dione
CID 148910370
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrrole-2,5-dione
CID 25215540
methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate
CID 46933956
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate
CID 11166603
2-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]ethyl acetate
CID 15163046
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555
3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione
CID 23529129
3-[1-(2-aminoethyl)-5-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410386
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
3-(1H-indol-3-yl)-4-(1-methylindol-3-yl)furan-2,5-dione
CID 14855714

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate?
The IUPAC name of 2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate (CID 102019849) is 2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate.
What is the SMILES notation for 2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate?
The canonical SMILES for 2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate is CC(=O)OCCOCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21.
What is the InChIKey of 2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate?
The InChIKey is YXXDHKPHFDFFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-17(31)35-14-13-34-12-11-30-16-21(19-8-4-6-10-23(19)30)25-24(26(32)29(2)27(25)33)20-15-28-22-9-5-3-7-18(20)22/h3-10,15-16,28H,11-14H2,1-2H3.
What are the key properties of 2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate?
2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate has a molecular weight of 471.51 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate is sourced from PubChem (CID 102019849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).