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

C22H14F2N2O3S — CID 177060184

IUPAC3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCOc1cc2c(C3=C(c4csc5ccc(F)cc45)C(=O)NC3=O)cn(C)c2cc1F
InChIInChI=1S/C22H14F2N2O3S/c1-26-8-13(11-6-17(29-2)15(24)7-16(11)26)19-20(22(28)25-21(19)27)14-9-30-18-4-3-10(23)5-12(14)18/h3-9H,1-2H3,(H,25,27,28)
InChIKeyWMOXONLJMJEIOV-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.25
Rot. Bonds3

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

3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 177060184) has the molecular formula C22H14F2N2O3S and a molecular weight of 424.43 g/mol. Its IUPAC name is 3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID177060184
Molecular FormulaC22H14F2N2O3S
Molecular Weight424.43 g/mol
Exact Mass424.07
IUPAC Name3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCOc1cc2c(C3=C(c4csc5ccc(F)cc45)C(=O)NC3=O)cn(C)c2cc1F
InChIInChI=1S/C22H14F2N2O3S/c1-26-8-13(11-6-17(29-2)15(24)7-16(11)26)19-20(22(28)25-21(19)27)14-9-30-18-4-3-10(23)5-12(14)18/h3-9H,1-2H3,(H,25,27,28)
InChIKeyWMOXONLJMJEIOV-UHFFFAOYSA-N
XLogP4.25
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Go 6983
CID 3499
3-(5-methoxy-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327674
8-ethoxy-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
CID 58382957
(+-)-11-(2-Fluoroethyl)-8-methoxy-6,11-dihydro-5-thia-11-aza-benzo[a] fluorene-6-carboxylic acid diethyl amide
CID 58382965
3-(3-methoxyphenyl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327709
3-[5-(benzyloxy)-1-methyl-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327675
N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide
CID 71580972
N-(4-methoxyphenyl)-2-[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetamide
CID 1088994
N-(4-methoxyphenyl)-3-(2-thienyl)-6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxamide
CID 1471994
N-Cyclohexyl-2-[(2-1H-indol-3-yl-acetyl)-(3-methoxy-benzyl)-amino]-2-thiophen-2-yl-acetamide
CID 3190924
N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
CID 3943571
3-(6-fluoro-1-methyl-1H-indol-3-yl)-4-(3-methoxyphenyl)-1H-pyrrole-2,5-dione
CID 46880299

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione (CID 177060184) is 3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione is COc1cc2c(C3=C(c4csc5ccc(F)cc45)C(=O)NC3=O)cn(C)c2cc1F.
What is the InChIKey of 3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is WMOXONLJMJEIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O3S/c1-26-8-13(11-6-17(29-2)15(24)7-16(11)26)19-20(22(28)25-21(19)27)14-9-30-18-4-3-10(23)5-12(14)18/h3-9H,1-2H3,(H,25,27,28).
What are the key properties of 3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione?
3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 424.43 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 177060184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).