2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one

C27H27N3O4 — CID 171934307

IUPAC2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1
InChIInChI=1S/C27H27N3O4/c1-32-18-9-11-23-22(14-18)17(16-28-23)12-13-30-26(21-10-8-19(33-2)15-25(21)34-3)29-24-7-5-4-6-20(24)27(30)31/h4-11,14-16,26,28-29H,12-13H2,1-3H3
InChIKeyXMOQTIBPTYOJKZ-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.00
Rot. Bonds7

About 2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one

2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one (PubChem CID 171934307) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one
PubChem CID171934307
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1
InChIInChI=1S/C27H27N3O4/c1-32-18-9-11-23-22(14-18)17(16-28-23)12-13-30-26(21-10-8-19(33-2)15-25(21)34-3)29-24-7-5-4-6-20(24)27(30)31/h4-11,14-16,26,28-29H,12-13H2,1-3H3
InChIKeyXMOQTIBPTYOJKZ-UHFFFAOYSA-N
XLogP5.00
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one (CID 171934307) is 2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is XMOQTIBPTYOJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-32-18-9-11-23-22(14-18)17(16-28-23)12-13-30-26(21-10-8-19(33-2)15-25(21)34-3)29-24-7-5-4-6-20(24)27(30)31/h4-11,14-16,26,28-29H,12-13H2,1-3H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one?
2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 457.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 171934307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).