3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid

C26H27N3O4 — CID 21469047

IUPAC3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid
SMILESCC(C)/C=C/c1ccc2c(=O)n(CCC(=O)O)c(=O)n(Cc3cn(C)c4ccccc34)c2c1
InChIInChI=1S/C26H27N3O4/c1-17(2)8-9-18-10-11-21-23(14-18)29(26(33)28(25(21)32)13-12-24(30)31)16-19-15-27(3)22-7-5-4-6-20(19)22/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,30,31)/b9-8+
InChIKeyRSMPLCMFGGRTMX-CMDGGOBGSA-N
MW445.52 g/mol
LogP3.85
Rot. Bonds7

About 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid

3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid (PubChem CID 21469047) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid
PubChem CID21469047
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid
SMILESCC(C)/C=C/c1ccc2c(=O)n(CCC(=O)O)c(=O)n(Cc3cn(C)c4ccccc34)c2c1
InChIInChI=1S/C26H27N3O4/c1-17(2)8-9-18-10-11-21-23(14-18)29(26(33)28(25(21)32)13-12-24(30)31)16-19-15-27(3)22-7-5-4-6-20(19)22/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,30,31)/b9-8+
InChIKeyRSMPLCMFGGRTMX-CMDGGOBGSA-N
XLogP3.85
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid
CID 21469051
3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid
CID 18467708
3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid
CID 54318951
1-benzyl-3-(2-hydroxyethyl)quinazoline-2,4-dione
CID 53370489
6-(1-methylindol-3-yl)heptanoic acid
CID 112512728
(2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid
CID 25193142
3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 56663296
2-(1-methylindol-3-yl)acetyl cyanide
CID 71772687
(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 67130625
3-methyl-5-(1-methylindol-3-yl)pentan-2-one
CID 58492260
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid?
The IUPAC name of 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid (CID 21469047) is 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid is CC(C)/C=C/c1ccc2c(=O)n(CCC(=O)O)c(=O)n(Cc3cn(C)c4ccccc34)c2c1.
What is the InChIKey of 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid?
The InChIKey is RSMPLCMFGGRTMX-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17(2)8-9-18-10-11-21-23(14-18)29(26(33)28(25(21)32)13-12-24(30)31)16-19-15-27(3)22-7-5-4-6-20(19)22/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,30,31)/b9-8+.
What are the key properties of 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid?
3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid is sourced from PubChem (CID 21469047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).