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

C23H23N3O4 — CID 25193142

IUPAC(2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid
SMILESCC[C@H](C(=O)O)n1c(=O)c2ccccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIInChI=1S/C23H23N3O4/c1-4-17(22(28)29)26-21(27)16-9-5-6-10-18(16)25(23(26)30)13-15-12-24(3)19-11-7-8-14(2)20(15)19/h5-12,17H,4,13H2,1-3H3,(H,28,29)/t17-/m1/s1
InChIKeyYVKUIEYCLLXTQJ-QGZVFWFLSA-N
MW405.45 g/mol
LogP3.05
Rot. Bonds5

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

(2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid (PubChem CID 25193142) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid
PubChem CID25193142
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid
SMILESCC[C@H](C(=O)O)n1c(=O)c2ccccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIInChI=1S/C23H23N3O4/c1-4-17(22(28)29)26-21(27)16-9-5-6-10-18(16)25(23(26)30)13-15-12-24(3)19-11-7-8-14(2)20(15)19/h5-12,17H,4,13H2,1-3H3,(H,28,29)/t17-/m1/s1
InChIKeyYVKUIEYCLLXTQJ-QGZVFWFLSA-N
XLogP3.05
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid?
The IUPAC name of (2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid (CID 25193142) is (2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid?
The canonical SMILES for (2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid is CC[C@H](C(=O)O)n1c(=O)c2ccccc2n(Cc2cn(C)c3cccc(C)c23)c1=O.
What is the InChIKey of (2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid?
The InChIKey is YVKUIEYCLLXTQJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-17(22(28)29)26-21(27)16-9-5-6-10-18(16)25(23(26)30)13-15-12-24(3)19-11-7-8-14(2)20(15)19/h5-12,17H,4,13H2,1-3H3,(H,28,29)/t17-/m1/s1.
What are the key properties of (2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid?
(2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid has a molecular weight of 405.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid is sourced from PubChem (CID 25193142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).