3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C23H18FN3O3 — CID 22410487

IUPAC3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3cc(F)ccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H18FN3O3/c24-13-6-7-15-17(12-27(8-3-9-28)19(15)10-13)21-20(22(29)26-23(21)30)16-11-25-18-5-2-1-4-14(16)18/h1-2,4-7,10-12,25,28H,3,8-9H2,(H,26,29,30)
InChIKeyXRNGWEMVGWVTJB-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.21
Rot. Bonds5

About 3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22410487) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22410487
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3cc(F)ccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H18FN3O3/c24-13-6-7-15-17(12-27(8-3-9-28)19(15)10-13)21-20(22(29)26-23(21)30)16-11-25-18-5-2-1-4-14(16)18/h1-2,4-7,10-12,25,28H,3,8-9H2,(H,26,29,30)
InChIKeyXRNGWEMVGWVTJB-UHFFFAOYSA-N
XLogP3.21
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410486
3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409210
3-[4-hydroxy-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409658
3-[6-hydroxy-1-[3-(methylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410250
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-(1H-indol-3-yl)-4-[6-methyl-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione
CID 22410599
3-[1-(3-hydroxypropyl)-5-methylindol-3-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 22410438
3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410556
3-[1-(2,3-dihydroxypropyl)-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409458
3-[1-[2-(dimethylamino)ethyl]-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409890
3-[1-(2-aminoethyl)-5-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410386
3-[1-(3-aminopropyl)-5-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410266

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22410487) is 3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCO)c3cc(F)ccc23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is XRNGWEMVGWVTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c24-13-6-7-15-17(12-27(8-3-9-28)19(15)10-13)21-20(22(29)26-23(21)30)16-11-25-18-5-2-1-4-14(16)18/h1-2,4-7,10-12,25,28H,3,8-9H2,(H,26,29,30).
What are the key properties of 3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 403.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22410487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).