1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione

C24H19F2N3O2 — CID 101149580

IUPAC1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCC(C)(C)N1C(=O)C(c2c[nH]c3ccc(F)cc23)=C(c2c[nH]c3ccc(F)cc23)C1=O
InChIInChI=1S/C24H19F2N3O2/c1-24(2,3)29-22(30)20(16-10-27-18-6-4-12(25)8-14(16)18)21(23(29)31)17-11-28-19-7-5-13(26)9-15(17)19/h4-11,27-28H,1-3H3
InChIKeyYMHIGDJEUXXHMW-UHFFFAOYSA-N
MW419.43 g/mol
LogP5.01
Rot. Bonds2

About 1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione

1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 101149580) has the molecular formula C24H19F2N3O2 and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID101149580
Molecular FormulaC24H19F2N3O2
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCC(C)(C)N1C(=O)C(c2c[nH]c3ccc(F)cc23)=C(c2c[nH]c3ccc(F)cc23)C1=O
InChIInChI=1S/C24H19F2N3O2/c1-24(2,3)29-22(30)20(16-10-27-18-6-4-12(25)8-14(16)18)21(23(29)31)17-11-28-19-7-5-13(26)9-15(17)19/h4-11,27-28H,1-3H3
InChIKeyYMHIGDJEUXXHMW-UHFFFAOYSA-N
XLogP5.01
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-4-(5-fluoro-1-benzofuran-3-yl)-1-hydroxypyrrole-2,5-dione
CID 172640017
3-(5-chloro-1H-indol-3-yl)-5-fluoro-1H-indole
CID 171776038
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 53415729
3-[1-[2-(diethylamino)ethyl]-5-fluoroindol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
CID 22410630
3-chloro-6-fluoro-1H-quinolin-4-one
CID 45118012
2-(5-fluoro-1H-indol-3-yl)-2-methylpropanenitrile
CID 73013513
5-fluoro-1H-indol-3-ol
CID 90083452
3-(5-fluoro-1H-indol-3-yl)-1-methylpyrazole-5-carboxylic acid
CID 136985983
5-(5-fluoro-1H-indol-3-yl)-4-methyl-2-(trifluoromethyl)-2,3-dihydro-1,3-oxazole
CID 162765518
3-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid
CID 82385944
1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 101149578

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione (CID 101149580) is 1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione is CC(C)(C)N1C(=O)C(c2c[nH]c3ccc(F)cc23)=C(c2c[nH]c3ccc(F)cc23)C1=O.
What is the InChIKey of 1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is YMHIGDJEUXXHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2/c1-24(2,3)29-22(30)20(16-10-27-18-6-4-12(25)8-14(16)18)21(23(29)31)17-11-28-19-7-5-13(26)9-15(17)19/h4-11,27-28H,1-3H3.
What are the key properties of 1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione?
1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 419.43 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,4-bis(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 101149580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).