(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid

C28H23N3O5 — CID 69097990

IUPAC(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](C(=O)C(=O)O)c3ccccc3)c(=O)c3ccccc31)cn2C
InChIInChI=1S/C28H23N3O5/c1-17-9-8-14-22-23(17)19(15-29(22)2)16-30-21-13-7-6-12-20(21)26(33)31(28(30)36)24(25(32)27(34)35)18-10-4-3-5-11-18/h3-15,24H,16H2,1-2H3,(H,34,35)/t24-/m0/s1
InChIKeySNDBZOCYDYLTLI-DEOSSOPVSA-N
MW481.51 g/mol
LogP3.25
Rot. Bonds6

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

(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid (PubChem CID 69097990) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid
PubChem CID69097990
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](C(=O)C(=O)O)c3ccccc3)c(=O)c3ccccc31)cn2C
InChIInChI=1S/C28H23N3O5/c1-17-9-8-14-22-23(17)19(15-29(22)2)16-30-21-13-7-6-12-20(21)26(33)31(28(30)36)24(25(32)27(34)35)18-10-4-3-5-11-18/h3-15,24H,16H2,1-2H3,(H,34,35)/t24-/m0/s1
InChIKeySNDBZOCYDYLTLI-DEOSSOPVSA-N
XLogP3.25
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid (CID 69097990) is (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid is Cc1cccc2c1c(Cn1c(=O)n([C@H](C(=O)C(=O)O)c3ccccc3)c(=O)c3ccccc31)cn2C.
What is the InChIKey of (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid?
The InChIKey is SNDBZOCYDYLTLI-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-17-9-8-14-22-23(17)19(15-29(22)2)16-30-21-13-7-6-12-20(21)26(33)31(28(30)36)24(25(32)27(34)35)18-10-4-3-5-11-18/h3-15,24H,16H2,1-2H3,(H,34,35)/t24-/m0/s1.
What are the key properties of (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid?
(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid has a molecular weight of 481.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 69097990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).