4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole

C27H26N2O — CID 68566437

IUPAC4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
SMILESCn1c2ccccc2c2cc(/C=C/C34OCCN3c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C27H26N2O/c1-26(2)22-9-5-7-11-25(22)29-16-17-30-27(26,29)15-14-19-12-13-24-21(18-19)20-8-4-6-10-23(20)28(24)3/h4-15,18H,16-17H2,1-3H3/b15-14+
InChIKeyAEFDITZFXUZKFM-CCEZHUSRSA-N
MW394.52 g/mol
LogP5.87
Rot. Bonds2

About 4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole

4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole (PubChem CID 68566437) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is 4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole.

Molecular Properties

Compound Name4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
PubChem CID68566437
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
SMILESCn1c2ccccc2c2cc(/C=C/C34OCCN3c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C27H26N2O/c1-26(2)22-9-5-7-11-25(22)29-16-17-30-27(26,29)15-14-19-12-13-24-21(18-19)20-8-4-6-10-23(20)28(24)3/h4-15,18H,16-17H2,1-3H3/b15-14+
InChIKeyAEFDITZFXUZKFM-CCEZHUSRSA-N
XLogP5.87
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The IUPAC name of 4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole (CID 68566437) is 4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole.
What is the SMILES notation for 4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The canonical SMILES for 4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole is Cn1c2ccccc2c2cc(/C=C/C34OCCN3c3ccccc3C4(C)C)ccc21.
What is the InChIKey of 4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The InChIKey is AEFDITZFXUZKFM-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H26N2O/c1-26(2)22-9-5-7-11-25(22)29-16-17-30-27(26,29)15-14-19-12-13-24-21(18-19)20-8-4-6-10-23(20)28(24)3/h4-15,18H,16-17H2,1-3H3/b15-14+.
What are the key properties of 4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole has a molecular weight of 394.52 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole is sourced from PubChem (CID 68566437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).