3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one

C23H26N2O3 — CID 68564213

IUPAC3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one
SMILESCN(C)c1ccc(C=CC23OC(=O)CN2c2ccccc2C3(C)CCO)cc1
InChIInChI=1S/C23H26N2O3/c1-22(14-15-26)19-6-4-5-7-20(19)25-16-21(27)28-23(22,25)13-12-17-8-10-18(11-9-17)24(2)3/h4-13,26H,14-16H2,1-3H3
InChIKeyXWNSRDOEBYWVMT-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.18
Rot. Bonds5

About 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one

3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one (PubChem CID 68564213) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one.

Molecular Properties

Compound Name3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one
PubChem CID68564213
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one
SMILESCN(C)c1ccc(C=CC23OC(=O)CN2c2ccccc2C3(C)CCO)cc1
InChIInChI=1S/C23H26N2O3/c1-22(14-15-26)19-6-4-5-7-20(19)25-16-21(27)28-23(22,25)13-12-17-8-10-18(11-9-17)24(2)3/h4-13,26H,14-16H2,1-3H3
InChIKeyXWNSRDOEBYWVMT-UHFFFAOYSA-N
XLogP3.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one?
The IUPAC name of 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one (CID 68564213) is 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one.
What is the SMILES notation for 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one?
The canonical SMILES for 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one is CN(C)c1ccc(C=CC23OC(=O)CN2c2ccccc2C3(C)CCO)cc1.
What is the InChIKey of 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one?
The InChIKey is XWNSRDOEBYWVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-22(14-15-26)19-6-4-5-7-20(19)25-16-21(27)28-23(22,25)13-12-17-8-10-18(11-9-17)24(2)3/h4-13,26H,14-16H2,1-3H3.
What are the key properties of 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one?
3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one has a molecular weight of 378.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one is sourced from PubChem (CID 68564213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).