2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid

C23H23N3O4 — CID 25191866

IUPAC2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c3ccccc31)cn2C
InChIInChI=1S/C23H23N3O4/c1-14-8-7-11-18-19(14)15(12-24(18)4)13-25-17-10-6-5-9-16(17)20(27)26(22(25)30)23(2,3)21(28)29/h5-12H,13H2,1-4H3,(H,28,29)
InChIKeyGZECJTOXOGDARI-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.83
Rot. Bonds4

About 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid

2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid (PubChem CID 25191866) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid
PubChem CID25191866
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c3ccccc31)cn2C
InChIInChI=1S/C23H23N3O4/c1-14-8-7-11-18-19(14)15(12-24(18)4)13-25-17-10-6-5-9-16(17)20(27)26(22(25)30)23(2,3)21(28)29/h5-12H,13H2,1-4H3,(H,28,29)
InChIKeyGZECJTOXOGDARI-UHFFFAOYSA-N
XLogP2.83
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid (CID 25191866) is 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid is Cc1cccc2c1c(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c3ccccc31)cn2C.
What is the InChIKey of 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid?
The InChIKey is GZECJTOXOGDARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-14-8-7-11-18-19(14)15(12-24(18)4)13-25-17-10-6-5-9-16(17)20(27)26(22(25)30)23(2,3)21(28)29/h5-12H,13H2,1-4H3,(H,28,29).
What are the key properties of 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid?
2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid has a molecular weight of 405.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 25191866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).