9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C25H24BrN3O4S — CID 66833980

IUPAC9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(OC3CCN(S(C)(=O)=O)CC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C25H24BrN3O4S/c1-25(2)18-12-21(33-15-6-8-29(9-7-15)34(3,31)32)19(26)11-17(18)23(30)22-16-5-4-14(13-27)10-20(16)28-24(22)25/h4-5,10-12,15,28H,6-9H2,1-3H3
InChIKeyIDXMKFWXEFCIBT-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.48
Rot. Bonds3

About 9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66833980) has the molecular formula C25H24BrN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is 9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66833980
Molecular FormulaC25H24BrN3O4S
Molecular Weight542.46 g/mol
Exact Mass541.07
IUPAC Name9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(OC3CCN(S(C)(=O)=O)CC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C25H24BrN3O4S/c1-25(2)18-12-21(33-15-6-8-29(9-7-15)34(3,31)32)19(26)11-17(18)23(30)22-16-5-4-14(13-27)10-20(16)28-24(22)25/h4-5,10-12,15,28H,6-9H2,1-3H3
InChIKeyIDXMKFWXEFCIBT-UHFFFAOYSA-N
XLogP4.48
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66833980) is 9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(OC3CCN(S(C)(=O)=O)CC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is IDXMKFWXEFCIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4S/c1-25(2)18-12-21(33-15-6-8-29(9-7-15)34(3,31)32)19(26)11-17(18)23(30)22-16-5-4-14(13-27)10-20(16)28-24(22)25/h4-5,10-12,15,28H,6-9H2,1-3H3.
What are the key properties of 9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 542.46 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66833980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).