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

C27H24BrN3O2 — CID 14843048

IUPAC2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one
SMILESCC(C)Oc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H24BrN3O2/c1-17(2)33-21-11-9-20(10-12-21)31-26(30-25-6-4-3-5-22(25)27(31)32)14-7-18-16-29-24-13-8-19(28)15-23(18)24/h3-6,8-13,15-17,29H,7,14H2,1-2H3
InChIKeyFLPDCFHTSPPQSS-UHFFFAOYSA-N
MW502.41 g/mol
LogP6.20
Rot. Bonds6

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

2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one (PubChem CID 14843048) has the molecular formula C27H24BrN3O2 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one
PubChem CID14843048
Molecular FormulaC27H24BrN3O2
Molecular Weight502.41 g/mol
Exact Mass501.11
IUPAC Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one
SMILESCC(C)Oc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H24BrN3O2/c1-17(2)33-21-11-9-20(10-12-21)31-26(30-25-6-4-3-5-22(25)27(31)32)14-7-18-16-29-24-13-8-19(28)15-23(18)24/h3-6,8-13,15-17,29H,7,14H2,1-2H3
InChIKeyFLPDCFHTSPPQSS-UHFFFAOYSA-N
XLogP6.20
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 56.20
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-(4-propan-2-yloxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one (CID 14843048) is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one is CC(C)Oc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one?
The InChIKey is FLPDCFHTSPPQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O2/c1-17(2)33-21-11-9-20(10-12-21)31-26(30-25-6-4-3-5-22(25)27(31)32)14-7-18-16-29-24-13-8-19(28)15-23(18)24/h3-6,8-13,15-17,29H,7,14H2,1-2H3.
What are the key properties of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one?
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one has a molecular weight of 502.41 g/mol, XLogP of 6.20, 6 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-(4-propan-2-yloxyphenyl)quinazolin-4-one is sourced from PubChem (CID 14843048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).