3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione

C24H20FN3O3 — CID 22556804

IUPAC3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)CC(CO)C3)C1c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C24H20FN3O3/c25-14-4-5-15-17(8-26-19(15)7-14)20-21(24(31)27-23(20)30)18-10-28-9-12(11-29)6-13-2-1-3-16(18)22(13)28/h1-5,7-8,10,12,20-21,26,29H,6,9,11H2,(H,27,30,31)
InChIKeyWFRSUNJNDLYTDX-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.95
Rot. Bonds3

About 3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione

3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione (PubChem CID 22556804) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione
PubChem CID22556804
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)CC(CO)C3)C1c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C24H20FN3O3/c25-14-4-5-15-17(8-26-19(15)7-14)20-21(24(31)27-23(20)30)18-10-28-9-12(11-29)6-13-2-1-3-16(18)22(13)28/h1-5,7-8,10,12,20-21,26,29H,6,9,11H2,(H,27,30,31)
InChIKeyWFRSUNJNDLYTDX-UHFFFAOYSA-N
XLogP2.95
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione (CID 22556804) is 3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione is O=C1NC(=O)C(c2cn3c4c(cccc24)CC(CO)C3)C1c1c[nH]c2cc(F)ccc12.
What is the InChIKey of 3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione?
The InChIKey is WFRSUNJNDLYTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c25-14-4-5-15-17(8-26-19(15)7-14)20-21(24(31)27-23(20)30)18-10-28-9-12(11-29)6-13-2-1-3-16(18)22(13)28/h1-5,7-8,10,12,20-21,26,29H,6,9,11H2,(H,27,30,31).
What are the key properties of 3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione?
3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione has a molecular weight of 417.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-indol-3-yl)-4-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 22556804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).