3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole

C28H27BrN2O — CID 68565122

IUPAC3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
SMILESCCn1c2ccc(Br)cc2c2cc(C=CC34OCCN3c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C28H27BrN2O/c1-4-30-24-11-9-19(17-21(24)22-18-20(29)10-12-25(22)30)13-14-28-27(2,3)23-7-5-6-8-26(23)31(28)15-16-32-28/h5-14,17-18H,4,15-16H2,1-3H3
InChIKeyHZRUWTKATVFZLU-UHFFFAOYSA-N
MW487.44 g/mol
LogP7.11
Rot. Bonds3

About 3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole

3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole (PubChem CID 68565122) has the molecular formula C28H27BrN2O and a molecular weight of 487.44 g/mol. Its IUPAC name is 3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole.

Molecular Properties

Compound Name3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
PubChem CID68565122
Molecular FormulaC28H27BrN2O
Molecular Weight487.44 g/mol
Exact Mass486.13
IUPAC Name3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
SMILESCCn1c2ccc(Br)cc2c2cc(C=CC34OCCN3c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C28H27BrN2O/c1-4-30-24-11-9-19(17-21(24)22-18-20(29)10-12-25(22)30)13-14-28-27(2,3)23-7-5-6-8-26(23)31(28)15-16-32-28/h5-14,17-18H,4,15-16H2,1-3H3
InChIKeyHZRUWTKATVFZLU-UHFFFAOYSA-N
XLogP7.11
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The IUPAC name of 3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole (CID 68565122) is 3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole.
What is the SMILES notation for 3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The canonical SMILES for 3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole is CCn1c2ccc(Br)cc2c2cc(C=CC34OCCN3c3ccccc3C4(C)C)ccc21.
What is the InChIKey of 3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
The InChIKey is HZRUWTKATVFZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O/c1-4-30-24-11-9-19(17-21(24)22-18-20(29)10-12-25(22)30)13-14-28-27(2,3)23-7-5-6-8-26(23)31(28)15-16-32-28/h5-14,17-18H,4,15-16H2,1-3H3.
What are the key properties of 3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?
3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole has a molecular weight of 487.44 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[2-(6-bromo-9-ethylcarbazol-3-yl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole is sourced from PubChem (CID 68565122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).