N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide

C20H14BrFN4O — CID 67600638

IUPACN-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc2ncnc(C3CNc4cc(Br)c(F)cc43)c2c1
InChIInChI=1S/C20H14BrFN4O/c1-2-3-19(27)26-11-4-5-17-13(6-11)20(25-10-24-17)14-9-23-18-8-15(21)16(22)7-12(14)18/h4-8,10,14,23H,9H2,1H3,(H,26,27)
InChIKeySILXBSYDLHVUPT-UHFFFAOYSA-N
MW425.26 g/mol
LogP4.05
Rot. Bonds2

About N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide

N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide (PubChem CID 67600638) has the molecular formula C20H14BrFN4O and a molecular weight of 425.26 g/mol. Its IUPAC name is N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide
PubChem CID67600638
Molecular FormulaC20H14BrFN4O
Molecular Weight425.26 g/mol
Exact Mass424.03
IUPAC NameN-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc2ncnc(C3CNc4cc(Br)c(F)cc43)c2c1
InChIInChI=1S/C20H14BrFN4O/c1-2-3-19(27)26-11-4-5-17-13(6-11)20(25-10-24-17)14-9-23-18-8-15(21)16(22)7-12(14)18/h4-8,10,14,23H,9H2,1H3,(H,26,27)
InChIKeySILXBSYDLHVUPT-UHFFFAOYSA-N
XLogP4.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide?
The IUPAC name of N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide (CID 67600638) is N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide.
What is the SMILES notation for N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide?
The canonical SMILES for N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide is CC#CC(=O)Nc1ccc2ncnc(C3CNc4cc(Br)c(F)cc43)c2c1.
What is the InChIKey of N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide?
The InChIKey is SILXBSYDLHVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN4O/c1-2-3-19(27)26-11-4-5-17-13(6-11)20(25-10-24-17)14-9-23-18-8-15(21)16(22)7-12(14)18/h4-8,10,14,23H,9H2,1H3,(H,26,27).
What are the key properties of N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide?
N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide has a molecular weight of 425.26 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide is sourced from PubChem (CID 67600638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).