2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one

C26H23BrN4O — CID 14843045

IUPAC2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one
SMILESCN(C)c1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H23BrN4O/c1-30(2)19-6-5-7-20(15-19)31-25(29-24-9-4-3-8-21(24)26(31)32)13-10-17-16-28-23-12-11-18(27)14-22(17)23/h3-9,11-12,14-16,28H,10,13H2,1-2H3
InChIKeyYCPLKISWPRNWIS-UHFFFAOYSA-N
MW487.40 g/mol
LogP5.48
Rot. Bonds5

About 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one

2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one (PubChem CID 14843045) has the molecular formula C26H23BrN4O and a molecular weight of 487.40 g/mol. Its IUPAC name is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one
PubChem CID14843045
Molecular FormulaC26H23BrN4O
Molecular Weight487.40 g/mol
Exact Mass486.11
IUPAC Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one
SMILESCN(C)c1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H23BrN4O/c1-30(2)19-6-5-7-20(15-19)31-25(29-24-9-4-3-8-21(24)26(31)32)13-10-17-16-28-23-12-11-18(27)14-22(17)23/h3-9,11-12,14-16,28H,10,13H2,1-2H3
InChIKeyYCPLKISWPRNWIS-UHFFFAOYSA-N
XLogP5.48
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one?
The IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one (CID 14843045) is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one is CN(C)c1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one?
The InChIKey is YCPLKISWPRNWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O/c1-30(2)19-6-5-7-20(15-19)31-25(29-24-9-4-3-8-21(24)26(31)32)13-10-17-16-28-23-12-11-18(27)14-22(17)23/h3-9,11-12,14-16,28H,10,13H2,1-2H3.
What are the key properties of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one?
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one has a molecular weight of 487.40 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)phenyl]quinazolin-4-one is sourced from PubChem (CID 14843045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).