1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone

C21H20BrNO2 — CID 66834859

IUPAC1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone
SMILESCOc1cc2c(cc1C(C)=O)Cc1c([nH]c3cccc(Br)c13)C2(C)C
InChIInChI=1S/C21H20BrNO2/c1-11(24)13-8-12-9-14-19-16(22)6-5-7-17(19)23-20(14)21(2,3)15(12)10-18(13)25-4/h5-8,10,23H,9H2,1-4H3
InChIKeyXIBGDZYTDLSKLR-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.37
Rot. Bonds2

About 1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone

1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone (PubChem CID 66834859) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone.

Molecular Properties

Compound Name1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone
PubChem CID66834859
Molecular FormulaC21H20BrNO2
Molecular Weight398.30 g/mol
Exact Mass397.07
IUPAC Name1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone
SMILESCOc1cc2c(cc1C(C)=O)Cc1c([nH]c3cccc(Br)c13)C2(C)C
InChIInChI=1S/C21H20BrNO2/c1-11(24)13-8-12-9-14-19-16(22)6-5-7-17(19)23-20(14)21(2,3)15(12)10-18(13)25-4/h5-8,10,23H,9H2,1-4H3
InChIKeyXIBGDZYTDLSKLR-UHFFFAOYSA-N
XLogP5.37
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone?
The IUPAC name of 1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone (CID 66834859) is 1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone.
What is the SMILES notation for 1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone?
The canonical SMILES for 1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone is COc1cc2c(cc1C(C)=O)Cc1c([nH]c3cccc(Br)c13)C2(C)C.
What is the InChIKey of 1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone?
The InChIKey is XIBGDZYTDLSKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2/c1-11(24)13-8-12-9-14-19-16(22)6-5-7-17(19)23-20(14)21(2,3)15(12)10-18(13)25-4/h5-8,10,23H,9H2,1-4H3.
What are the key properties of 1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone?
1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone has a molecular weight of 398.30 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-8-methoxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazol-9-yl)ethanone is sourced from PubChem (CID 66834859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).