1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one

C24H24F2N4O2 — CID 71228682

IUPAC1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(CN3C(=O)Cc4cc(F)c(F)cc43)c2)nc1
InChIInChI=1S/C24H24F2N4O2/c1-29(2)7-4-8-32-19-13-27-24(28-14-19)17-6-3-5-16(9-17)15-30-22-12-21(26)20(25)10-18(22)11-23(30)31/h3,5-6,9-10,12-14H,4,7-8,11,15H2,1-2H3
InChIKeyXMTIRZLMAKITHD-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.84
Rot. Bonds8

About 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one

1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one (PubChem CID 71228682) has the molecular formula C24H24F2N4O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one.

Molecular Properties

Compound Name1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one
PubChem CID71228682
Molecular FormulaC24H24F2N4O2
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(CN3C(=O)Cc4cc(F)c(F)cc43)c2)nc1
InChIInChI=1S/C24H24F2N4O2/c1-29(2)7-4-8-32-19-13-27-24(28-14-19)17-6-3-5-16(9-17)15-30-22-12-21(26)20(25)10-18(22)11-23(30)31/h3,5-6,9-10,12-14H,4,7-8,11,15H2,1-2H3
InChIKeyXMTIRZLMAKITHD-UHFFFAOYSA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one?
The IUPAC name of 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one (CID 71228682) is 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one.
What is the SMILES notation for 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one?
The canonical SMILES for 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one is CN(C)CCCOc1cnc(-c2cccc(CN3C(=O)Cc4cc(F)c(F)cc43)c2)nc1.
What is the InChIKey of 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one?
The InChIKey is XMTIRZLMAKITHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O2/c1-29(2)7-4-8-32-19-13-27-24(28-14-19)17-6-3-5-16(9-17)15-30-22-12-21(26)20(25)10-18(22)11-23(30)31/h3,5-6,9-10,12-14H,4,7-8,11,15H2,1-2H3.
What are the key properties of 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one?
1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one has a molecular weight of 438.48 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one is sourced from PubChem (CID 71228682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).