3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid

C23H22N4O5 — CID 45359180

IUPAC3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid
SMILESCC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O
InChIInChI=1S/C23H22N4O5/c1-22(2)21(31)27-16-10-6-4-8-14(16)23(32,20(27)25-22)11-17(19(29)30)26-12-24-15-9-5-3-7-13(15)18(26)28/h3-10,12,17,20,25,32H,11H2,1-2H3,(H,29,30)
InChIKeyBMFPATPGMGPSGR-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.35
Rot. Bonds4

About 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid

3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid (PubChem CID 45359180) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid
PubChem CID45359180
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid
SMILESCC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O
InChIInChI=1S/C23H22N4O5/c1-22(2)21(31)27-16-10-6-4-8-14(16)23(32,20(27)25-22)11-17(19(29)30)26-12-24-15-9-5-3-7-13(15)18(26)28/h3-10,12,17,20,25,32H,11H2,1-2H3,(H,29,30)
InChIKeyBMFPATPGMGPSGR-UHFFFAOYSA-N
XLogP1.35
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid?
The IUPAC name of 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid (CID 45359180) is 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid?
The canonical SMILES for 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid is CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O.
What is the InChIKey of 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid?
The InChIKey is BMFPATPGMGPSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-22(2)21(31)27-16-10-6-4-8-14(16)23(32,20(27)25-22)11-17(19(29)30)26-12-24-15-9-5-3-7-13(15)18(26)28/h3-10,12,17,20,25,32H,11H2,1-2H3,(H,29,30).
What are the key properties of 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid?
3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid has a molecular weight of 434.45 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid is sourced from PubChem (CID 45359180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).