3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one

C22H22BrNO5 — CID 66834689

IUPAC3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2ccc(OC[C@@H](O)[C@H](O)CO)cc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C22H22BrNO5/c1-22(2)15-6-4-12(29-10-18(27)17(26)9-25)8-14(15)20(28)19-13-5-3-11(23)7-16(13)24-21(19)22/h3-8,17-18,24-27H,9-10H2,1-2H3/t17-,18-/m1/s1
InChIKeyAZRKLFUKRXUOLK-QZTJIDSGSA-N
MW460.32 g/mol
LogP2.89
Rot. Bonds5

About 3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one

3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one (PubChem CID 66834689) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one
PubChem CID66834689
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Name3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2ccc(OC[C@@H](O)[C@H](O)CO)cc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C22H22BrNO5/c1-22(2)15-6-4-12(29-10-18(27)17(26)9-25)8-14(15)20(28)19-13-5-3-11(23)7-16(13)24-21(19)22/h3-8,17-18,24-27H,9-10H2,1-2H3/t17-,18-/m1/s1
InChIKeyAZRKLFUKRXUOLK-QZTJIDSGSA-N
XLogP2.89
TPSA102.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one (CID 66834689) is 3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one is CC1(C)c2ccc(OC[C@@H](O)[C@H](O)CO)cc2C(=O)c2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one?
The InChIKey is AZRKLFUKRXUOLK-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-22(2)15-6-4-12(29-10-18(27)17(26)9-25)8-14(15)20(28)19-13-5-3-11(23)7-16(13)24-21(19)22/h3-8,17-18,24-27H,9-10H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one has a molecular weight of 460.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-dimethyl-9-[(2R,3R)-2,3,4-trihydroxybutoxy]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66834689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).