2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid

C24H28N2O3 — CID 76608298

IUPAC2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid
SMILESCN(C)c1ccc(C=CC23OCCN2c2ccc(CC(=O)O)cc2C3(C)C)cc1
InChIInChI=1S/C24H28N2O3/c1-23(2)20-15-18(16-22(27)28)7-10-21(20)26-13-14-29-24(23,26)12-11-17-5-8-19(9-6-17)25(3)4/h5-12,15H,13-14,16H2,1-4H3,(H,27,28)
InChIKeySJESYGHHMWFNIE-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.92
Rot. Bonds5

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

2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid (PubChem CID 76608298) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid
PubChem CID76608298
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid
SMILESCN(C)c1ccc(C=CC23OCCN2c2ccc(CC(=O)O)cc2C3(C)C)cc1
InChIInChI=1S/C24H28N2O3/c1-23(2)20-15-18(16-22(27)28)7-10-21(20)26-13-14-29-24(23,26)12-11-17-5-8-19(9-6-17)25(3)4/h5-12,15H,13-14,16H2,1-4H3,(H,27,28)
InChIKeySJESYGHHMWFNIE-UHFFFAOYSA-N
XLogP3.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid?
The IUPAC name of 2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid (CID 76608298) is 2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid.
What is the SMILES notation for 2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid?
The canonical SMILES for 2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid is CN(C)c1ccc(C=CC23OCCN2c2ccc(CC(=O)O)cc2C3(C)C)cc1.
What is the InChIKey of 2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid?
The InChIKey is SJESYGHHMWFNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-23(2)20-15-18(16-22(27)28)7-10-21(20)26-13-14-29-24(23,26)12-11-17-5-8-19(9-6-17)25(3)4/h5-12,15H,13-14,16H2,1-4H3,(H,27,28).
What are the key properties of 2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid?
2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid has a molecular weight of 392.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid is sourced from PubChem (CID 76608298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).