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

C22H21NO4S — CID 88869319

IUPAC3-[5-(hydroxymethyl)-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)c4ccc(CO)cc34)C(=O)OC2=O)c1C
InChIInChI=1S/C22H21NO4S/c1-10-12(3)28-13(4)17(10)19-20(22(26)27-21(19)25)18-11(2)23(5)16-7-6-14(9-24)8-15(16)18/h6-8,24H,9H2,1-5H3
InChIKeyLFFKYAYMYATIGC-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.96
Rot. Bonds3

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

3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione (PubChem CID 88869319) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
PubChem CID88869319
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name3-[5-(hydroxymethyl)-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)c4ccc(CO)cc34)C(=O)OC2=O)c1C
InChIInChI=1S/C22H21NO4S/c1-10-12(3)28-13(4)17(10)19-20(22(26)27-21(19)25)18-11(2)23(5)16-7-6-14(9-24)8-15(16)18/h6-8,24H,9H2,1-5H3
InChIKeyLFFKYAYMYATIGC-UHFFFAOYSA-N
XLogP3.96
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione?
The IUPAC name of 3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione (CID 88869319) is 3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione.
What is the SMILES notation for 3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione?
The canonical SMILES for 3-[5-(hydroxymethyl)-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)c4ccc(CO)cc34)C(=O)OC2=O)c1C.
What is the InChIKey of 3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione?
The InChIKey is LFFKYAYMYATIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-10-12(3)28-13(4)17(10)19-20(22(26)27-21(19)25)18-11(2)23(5)16-7-6-14(9-24)8-15(16)18/h6-8,24H,9H2,1-5H3.
What are the key properties of 3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione?
3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione has a molecular weight of 395.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione is sourced from PubChem (CID 88869319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).