2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C25H26BrN3O2 — CID 66834142

IUPAC2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCN(CC)CCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)c(Br)cc3c1C2=O
InChIInChI=1S/C25H26BrN3O2/c1-5-29(6-2)9-10-31-16-7-8-17-19(12-16)25(3,4)24-22(23(17)30)18-13-20(26)15(14-27)11-21(18)28-24/h7-8,11-13,28H,5-6,9-10H2,1-4H3
InChIKeyMQENOLZCEXMCNX-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.39
Rot. Bonds6

About 2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834142) has the molecular formula C25H26BrN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834142
Molecular FormulaC25H26BrN3O2
Molecular Weight480.41 g/mol
Exact Mass479.12
IUPAC Name2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCN(CC)CCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)c(Br)cc3c1C2=O
InChIInChI=1S/C25H26BrN3O2/c1-5-29(6-2)9-10-31-16-7-8-17-19(12-16)25(3,4)24-22(23(17)30)18-13-20(26)15(14-27)11-21(18)28-24/h7-8,11-13,28H,5-6,9-10H2,1-4H3
InChIKeyMQENOLZCEXMCNX-UHFFFAOYSA-N
XLogP5.39
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834142) is 2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)c(Br)cc3c1C2=O.
What is the InChIKey of 2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is MQENOLZCEXMCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O2/c1-5-29(6-2)9-10-31-16-7-8-17-19(12-16)25(3,4)24-22(23(17)30)18-13-20(26)15(14-27)11-21(18)28-24/h7-8,11-13,28H,5-6,9-10H2,1-4H3.
What are the key properties of 2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 480.41 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).