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

C24H29N3O2 — CID 76608293

IUPAC2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetamide
SMILESCN(C)c1ccc(C=CC23OCCN2c2ccc(CC(N)=O)cc2C3(C)C)cc1
InChIInChI=1S/C24H29N3O2/c1-23(2)20-15-18(16-22(25)28)7-10-21(20)27-13-14-29-24(23,27)12-11-17-5-8-19(9-6-17)26(3)4/h5-12,15H,13-14,16H2,1-4H3,(H2,25,28)
InChIKeyFJLLBMQPJRFRTR-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.32
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]acetamide

2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetamide (PubChem CID 76608293) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 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]acetamide.

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]acetamide
PubChem CID76608293
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetamide
SMILESCN(C)c1ccc(C=CC23OCCN2c2ccc(CC(N)=O)cc2C3(C)C)cc1
InChIInChI=1S/C24H29N3O2/c1-23(2)20-15-18(16-22(25)28)7-10-21(20)27-13-14-29-24(23,27)12-11-17-5-8-19(9-6-17)26(3)4/h5-12,15H,13-14,16H2,1-4H3,(H2,25,28)
InChIKeyFJLLBMQPJRFRTR-UHFFFAOYSA-N
XLogP3.32
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.32
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]acetamide?
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]acetamide (CID 76608293) is 2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetamide.
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]acetamide?
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]acetamide is CN(C)c1ccc(C=CC23OCCN2c2ccc(CC(N)=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]acetamide?
The InChIKey is FJLLBMQPJRFRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-23(2)20-15-18(16-22(25)28)7-10-21(20)27-13-14-29-24(23,27)12-11-17-5-8-19(9-6-17)26(3)4/h5-12,15H,13-14,16H2,1-4H3,(H2,25,28).
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]acetamide?
2-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetamide has a molecular weight of 391.52 g/mol, XLogP of 3.32, 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]acetamide is sourced from PubChem (CID 76608293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).