3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione

C23H17FN2O4S — CID 177060234

IUPAC3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione
SMILESCOc1cc2c(C3=C(c4csc5ccc(F)cc45)C(=O)NC3=O)cn(C)c2cc1OC
InChIInChI=1S/C23H17FN2O4S/c1-26-9-14(12-7-17(29-2)18(30-3)8-16(12)26)20-21(23(28)25-22(20)27)15-10-31-19-5-4-11(24)6-13(15)19/h4-10H,1-3H3,(H,25,27,28)
InChIKeyVXDPYKSDAGVNQU-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.12
Rot. Bonds4

About 3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione

3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione (PubChem CID 177060234) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione
PubChem CID177060234
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC Name3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione
SMILESCOc1cc2c(C3=C(c4csc5ccc(F)cc45)C(=O)NC3=O)cn(C)c2cc1OC
InChIInChI=1S/C23H17FN2O4S/c1-26-9-14(12-7-17(29-2)18(30-3)8-16(12)26)20-21(23(28)25-22(20)27)15-10-31-19-5-4-11(24)6-13(15)19/h4-10H,1-3H3,(H,25,27,28)
InChIKeyVXDPYKSDAGVNQU-UHFFFAOYSA-N
XLogP4.12
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione (CID 177060234) is 3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione is COc1cc2c(C3=C(c4csc5ccc(F)cc45)C(=O)NC3=O)cn(C)c2cc1OC.
What is the InChIKey of 3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione?
The InChIKey is VXDPYKSDAGVNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c1-26-9-14(12-7-17(29-2)18(30-3)8-16(12)26)20-21(23(28)25-22(20)27)15-10-31-19-5-4-11(24)6-13(15)19/h4-10H,1-3H3,(H,25,27,28).
What are the key properties of 3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione?
3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione has a molecular weight of 436.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-1-methylindol-3-yl)-4-(5-fluoro-1-benzothiophen-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 177060234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).