1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one

C34H38N2O2S — CID 160545556

IUPAC1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one
SMILESCC(C)C(=O)CCn1c2ccccc2c2ccccc21.Cc1cc(SCC(=O)C(C)C)nc2c(C)cccc12
InChIInChI=1S/C18H19NO.C16H19NOS/c1-13(2)18(20)11-12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19;1-10(2)14(18)9-19-15-8-12(4)13-7-5-6-11(3)16(13)17-15/h3-10,13H,11-12H2,1-2H3;5-8,10H,9H2,1-4H3
InChIKeyQXJOFZQBJQDJOI-UHFFFAOYSA-N
MW538.76 g/mol
LogP8.58
Rot. Bonds8

About 1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one

1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one (PubChem CID 160545556) has the molecular formula C34H38N2O2S and a molecular weight of 538.76 g/mol. Its IUPAC name is 1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one
PubChem CID160545556
Molecular FormulaC34H38N2O2S
Molecular Weight538.76 g/mol
Exact Mass538.27
IUPAC Name1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one
SMILESCC(C)C(=O)CCn1c2ccccc2c2ccccc21.Cc1cc(SCC(=O)C(C)C)nc2c(C)cccc12
InChIInChI=1S/C18H19NO.C16H19NOS/c1-13(2)18(20)11-12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19;1-10(2)14(18)9-19-15-8-12(4)13-7-5-6-11(3)16(13)17-15/h3-10,13H,11-12H2,1-2H3;5-8,10H,9H2,1-4H3
InChIKeyQXJOFZQBJQDJOI-UHFFFAOYSA-N
XLogP8.58
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one?
The IUPAC name of 1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one (CID 160545556) is 1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one.
What is the SMILES notation for 1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one?
The canonical SMILES for 1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one is CC(C)C(=O)CCn1c2ccccc2c2ccccc21.Cc1cc(SCC(=O)C(C)C)nc2c(C)cccc12.
What is the InChIKey of 1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one?
The InChIKey is QXJOFZQBJQDJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO.C16H19NOS/c1-13(2)18(20)11-12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19;1-10(2)14(18)9-19-15-8-12(4)13-7-5-6-11(3)16(13)17-15/h3-10,13H,11-12H2,1-2H3;5-8,10H,9H2,1-4H3.
What are the key properties of 1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one?
1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one has a molecular weight of 538.76 g/mol, XLogP of 8.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbazol-9-yl-4-methylpentan-3-one;1-(4,8-dimethylquinolin-2-yl)sulfanyl-3-methylbutan-2-one is sourced from PubChem (CID 160545556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).