3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one

C25H27BrN2O4S — CID 66834580

IUPAC3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OCC3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C25H27BrN2O4S/c1-25(2)20-13-17(32-14-15-8-10-28(11-9-15)33(3,30)31)5-7-18(20)23(29)22-19-6-4-16(26)12-21(19)27-24(22)25/h4-7,12-13,15,27H,8-11,14H2,1-3H3
InChIKeyWUHUGSLFPJBWHO-UHFFFAOYSA-N
MW531.47 g/mol
LogP4.85
Rot. Bonds4

About 3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one

3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one (PubChem CID 66834580) has the molecular formula C25H27BrN2O4S and a molecular weight of 531.47 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one
PubChem CID66834580
Molecular FormulaC25H27BrN2O4S
Molecular Weight531.47 g/mol
Exact Mass530.09
IUPAC Name3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OCC3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C25H27BrN2O4S/c1-25(2)20-13-17(32-14-15-8-10-28(11-9-15)33(3,30)31)5-7-18(20)23(29)22-19-6-4-16(26)12-21(19)27-24(22)25/h4-7,12-13,15,27H,8-11,14H2,1-3H3
InChIKeyWUHUGSLFPJBWHO-UHFFFAOYSA-N
XLogP4.85
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one (CID 66834580) is 3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(OCC3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one?
The InChIKey is WUHUGSLFPJBWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O4S/c1-25(2)20-13-17(32-14-15-8-10-28(11-9-15)33(3,30)31)5-7-18(20)23(29)22-19-6-4-16(26)12-21(19)27-24(22)25/h4-7,12-13,15,27H,8-11,14H2,1-3H3.
What are the key properties of 3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one has a molecular weight of 531.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66834580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).