3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione

C21H19NO3S — CID 11772955

IUPAC3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
SMILESCc1sc(C)c(C2=C(c3c(C)n(C)c4ccccc34)C(=O)OC2=O)c1C
InChIInChI=1S/C21H19NO3S/c1-10-12(3)26-13(4)16(10)18-19(21(24)25-20(18)23)17-11(2)22(5)15-9-7-6-8-14(15)17/h6-9H,1-5H3
InChIKeyXVIJOYIXBCFJGT-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.47
Rot. Bonds2

About 3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione

3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione (PubChem CID 11772955) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione.

Molecular Properties

Compound Name3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
PubChem CID11772955
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
SMILESCc1sc(C)c(C2=C(c3c(C)n(C)c4ccccc34)C(=O)OC2=O)c1C
InChIInChI=1S/C21H19NO3S/c1-10-12(3)26-13(4)16(10)18-19(21(24)25-20(18)23)17-11(2)22(5)15-9-7-6-8-14(15)17/h6-9H,1-5H3
InChIKeyXVIJOYIXBCFJGT-UHFFFAOYSA-N
XLogP4.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
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 3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione?
The IUPAC name of 3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione (CID 11772955) is 3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione.
What is the SMILES notation for 3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione?
The canonical SMILES for 3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione is Cc1sc(C)c(C2=C(c3c(C)n(C)c4ccccc34)C(=O)OC2=O)c1C.
What is the InChIKey of 3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione?
The InChIKey is XVIJOYIXBCFJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-10-12(3)26-13(4)16(10)18-19(21(24)25-20(18)23)17-11(2)22(5)15-9-7-6-8-14(15)17/h6-9H,1-5H3.
What are the key properties of 3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione?
3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione has a molecular weight of 365.45 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione is sourced from PubChem (CID 11772955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).