methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate

C25H20N2O5 — CID 18780303

IUPACmethyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)OC2=O)c2ccccc21
InChIInChI=1S/C25H20N2O5/c1-26-13-17(15-7-3-5-9-19(15)26)22-23(25(30)32-24(22)29)18-14-27(12-11-21(28)31-2)20-10-6-4-8-16(18)20/h3-10,13-14H,11-12H2,1-2H3
InChIKeyCVQGPDXBEHJCFH-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.69
Rot. Bonds5

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

methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate (PubChem CID 18780303) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate
PubChem CID18780303
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Namemethyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)OC2=O)c2ccccc21
InChIInChI=1S/C25H20N2O5/c1-26-13-17(15-7-3-5-9-19(15)26)22-23(25(30)32-24(22)29)18-14-27(12-11-21(28)31-2)20-10-6-4-8-16(18)20/h3-10,13-14H,11-12H2,1-2H3
InChIKeyCVQGPDXBEHJCFH-UHFFFAOYSA-N
XLogP3.69
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate 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

2-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]ethyl acetate
CID 15163046
3,4-bis(1-methylindol-3-yl)furan-2,5-dione
CID 14525661
3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
3-(1H-indol-3-yl)-4-(1-methylindol-3-yl)furan-2,5-dione
CID 14855714
3-[1-(4-aminobutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327933
3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 139688082
methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate
CID 66403285
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
3-[1-[3-(methylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780255
methyl 4-(methylamino)-4-(1-methylindol-3-yl)butanoate
CID 116955537
methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate
CID 58756850
(2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide
CID 139688088

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate (CID 18780303) is methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate is COC(=O)CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)OC2=O)c2ccccc21.
What is the InChIKey of methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate?
The InChIKey is CVQGPDXBEHJCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-26-13-17(15-7-3-5-9-19(15)26)22-23(25(30)32-24(22)29)18-14-27(12-11-21(28)31-2)20-10-6-4-8-16(18)20/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate?
methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate has a molecular weight of 428.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate is sourced from PubChem (CID 18780303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).