3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid

C24H27NO4 — CID 76608281

IUPAC3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid
SMILESCOc1ccc(C=CC23OCCN2c2ccc(CCC(=O)O)cc2C3(C)C)cc1
InChIInChI=1S/C24H27NO4/c1-23(2)20-16-18(7-11-22(26)27)6-10-21(20)25-14-15-29-24(23,25)13-12-17-4-8-19(28-3)9-5-17/h4-6,8-10,12-13,16H,7,11,14-15H2,1-3H3,(H,26,27)
InChIKeyZMLNQOPTVQIDRG-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.25
Rot. Bonds6

About 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid

3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid (PubChem CID 76608281) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid
PubChem CID76608281
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid
SMILESCOc1ccc(C=CC23OCCN2c2ccc(CCC(=O)O)cc2C3(C)C)cc1
InChIInChI=1S/C24H27NO4/c1-23(2)20-16-18(7-11-22(26)27)6-10-21(20)25-14-15-29-24(23,25)13-12-17-4-8-19(28-3)9-5-17/h4-6,8-10,12-13,16H,7,11,14-15H2,1-3H3,(H,26,27)
InChIKeyZMLNQOPTVQIDRG-UHFFFAOYSA-N
XLogP4.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-(6-methoxy-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
CID 68568181
[3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol
CID 58107206
2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile
CID 101403706
1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid
CID 143745918
6-methoxy-4,4-dimethyl-3a-phenyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
CID 102153614
3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
CID 173116702
3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
CID 68565122
4-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline
CID 14245910
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
(3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125133614
3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 169175415
3-[3-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 143433402

Frequently Asked Questions

What is the IUPAC name of 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid?
The IUPAC name of 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid (CID 76608281) is 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid.
What is the SMILES notation for 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid?
The canonical SMILES for 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid is COc1ccc(C=CC23OCCN2c2ccc(CCC(=O)O)cc2C3(C)C)cc1.
What is the InChIKey of 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid?
The InChIKey is ZMLNQOPTVQIDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-23(2)20-16-18(7-11-22(26)27)6-10-21(20)25-14-15-29-24(23,25)13-12-17-4-8-19(28-3)9-5-17/h4-6,8-10,12-13,16H,7,11,14-15H2,1-3H3,(H,26,27).
What are the key properties of 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid?
3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid has a molecular weight of 393.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid is sourced from PubChem (CID 76608281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).