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

C26H30N2O3 — CID 76608263

IUPAC2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid
SMILESCN(C)c1ccc(C=CC=CC23OCCN2c2ccc(CC(=O)O)cc2C3(C)C)cc1
InChIInChI=1S/C26H30N2O3/c1-25(2)22-17-20(18-24(29)30)10-13-23(22)28-15-16-31-26(25,28)14-6-5-7-19-8-11-21(12-9-19)27(3)4/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)
InChIKeyKJYSNQGGRGROSY-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.47
Rot. Bonds6

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

2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid (PubChem CID 76608263) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid
PubChem CID76608263
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid
SMILESCN(C)c1ccc(C=CC=CC23OCCN2c2ccc(CC(=O)O)cc2C3(C)C)cc1
InChIInChI=1S/C26H30N2O3/c1-25(2)22-17-20(18-24(29)30)10-13-23(22)28-15-16-31-26(25,28)14-6-5-7-19-8-11-21(12-9-19)27(3)4/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)
InChIKeyKJYSNQGGRGROSY-UHFFFAOYSA-N
XLogP4.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid?
The IUPAC name of 2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid (CID 76608263) is 2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-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-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid?
The canonical SMILES for 2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid is CN(C)c1ccc(C=CC=CC23OCCN2c2ccc(CC(=O)O)cc2C3(C)C)cc1.
What is the InChIKey of 2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid?
The InChIKey is KJYSNQGGRGROSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-25(2)22-17-20(18-24(29)30)10-13-23(22)28-15-16-31-26(25,28)14-6-5-7-19-8-11-21(12-9-19)27(3)4/h5-14,17H,15-16,18H2,1-4H3,(H,29,30).
What are the key properties of 2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid?
2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid has a molecular weight of 418.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetic acid is sourced from PubChem (CID 76608263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).