3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one

C22H20BrNO3 — CID 66834552

IUPAC3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(O[C@H]3CCOC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C22H20BrNO3/c1-22(2)17-10-13(27-14-7-8-26-11-14)4-6-15(17)20(25)19-16-5-3-12(23)9-18(16)24-21(19)22/h3-6,9-10,14,24H,7-8,11H2,1-2H3/t14-/m0/s1
InChIKeyYXWIVQYPXZRRJQ-AWEZNQCLSA-N
MW426.31 g/mol
LogP4.97
Rot. Bonds2

About 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one

3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one (PubChem CID 66834552) has the molecular formula C22H20BrNO3 and a molecular weight of 426.31 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one
PubChem CID66834552
Molecular FormulaC22H20BrNO3
Molecular Weight426.31 g/mol
Exact Mass425.06
IUPAC Name3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(O[C@H]3CCOC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C22H20BrNO3/c1-22(2)17-10-13(27-14-7-8-26-11-14)4-6-15(17)20(25)19-16-5-3-12(23)9-18(16)24-21(19)22/h3-6,9-10,14,24H,7-8,11H2,1-2H3/t14-/m0/s1
InChIKeyYXWIVQYPXZRRJQ-AWEZNQCLSA-N
XLogP4.97
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one with MolForge

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Related Compounds

8-(2-(diethylamino)ethoxy)-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 54580867
3-bromo-8-(2-(diethylamino)ethoxy)-6,6-dimethyl-5H-benzo[b]carbazol-11(6H)-one
CID 54587776
(6-bromo-2-phenyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 122183354
8-(2-Tert-butylamino-ethoxy)-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 49804871
8-(2-amino-ethoxy)-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66833792
9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833980
(3-Cyano-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazol-8-yloxy)-acetic acid
CID 66834010
8-Bromo-9-methoxy-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66834078
2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834142
3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one
CID 66834178
8-ethenoxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
CID 66834243
8-(1-Acetylpiperidin-4-yl)oxy-3-bromo-5,6,6-trimethylbenzo[b]carbazol-11-one
CID 66834303

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one (CID 66834552) is 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(O[C@H]3CCOC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one?
The InChIKey is YXWIVQYPXZRRJQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20BrNO3/c1-22(2)17-10-13(27-14-7-8-26-11-14)4-6-15(17)20(25)19-16-5-3-12(23)9-18(16)24-21(19)22/h3-6,9-10,14,24H,7-8,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one has a molecular weight of 426.31 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-dimethyl-8-[(3S)-oxolan-3-yl]oxy-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66834552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).