3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one

C25H25BrN2O2 — CID 171474706

IUPAC3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1N1CCC(=O)CC1)C(C)(C)c1[nH]c3cc(Br)ccc3c1C2=O
InChIInChI=1S/C25H25BrN2O2/c1-4-14-11-18-19(13-21(14)28-9-7-16(29)8-10-28)25(2,3)24-22(23(18)30)17-6-5-15(26)12-20(17)27-24/h5-6,11-13,27H,4,7-10H2,1-3H3
InChIKeyGUMLDMSCXZDDHP-UHFFFAOYSA-N
MW465.39 g/mol
LogP5.53
Rot. Bonds2

About 3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one

3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one (PubChem CID 171474706) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is 3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one
PubChem CID171474706
Molecular FormulaC25H25BrN2O2
Molecular Weight465.39 g/mol
Exact Mass464.11
IUPAC Name3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1N1CCC(=O)CC1)C(C)(C)c1[nH]c3cc(Br)ccc3c1C2=O
InChIInChI=1S/C25H25BrN2O2/c1-4-14-11-18-19(13-21(14)28-9-7-16(29)8-10-28)25(2,3)24-22(23(18)30)17-6-5-15(26)12-20(17)27-24/h5-6,11-13,27H,4,7-10H2,1-3H3
InChIKeyGUMLDMSCXZDDHP-UHFFFAOYSA-N
XLogP5.53
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one (CID 171474706) is 3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one is CCc1cc2c(cc1N1CCC(=O)CC1)C(C)(C)c1[nH]c3cc(Br)ccc3c1C2=O.
What is the InChIKey of 3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one?
The InChIKey is GUMLDMSCXZDDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O2/c1-4-14-11-18-19(13-21(14)28-9-7-16(29)8-10-28)25(2,3)24-22(23(18)30)17-6-5-15(26)12-20(17)27-24/h5-6,11-13,27H,4,7-10H2,1-3H3.
What are the key properties of 3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one?
3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one has a molecular weight of 465.39 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 171474706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).