3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one

C26H23N3OS — CID 43936369

IUPAC3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccccc1CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C26H23N3OS/c1-16-10-8-14-22(18(16)3)29-25(30)24-23(20-12-6-7-13-21(20)27-24)28-26(29)31-15-19-11-5-4-9-17(19)2/h4-14,27H,15H2,1-3H3
InChIKeyXUYSZWFKEBBVDE-UHFFFAOYSA-N
MW425.56 g/mol
LogP6.08
Rot. Bonds4

About 3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one

3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 43936369) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID43936369
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccccc1CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C26H23N3OS/c1-16-10-8-14-22(18(16)3)29-25(30)24-23(20-12-6-7-13-21(20)27-24)28-26(29)31-15-19-11-5-4-9-17(19)2/h4-14,27H,15H2,1-3H3
InChIKeyXUYSZWFKEBBVDE-UHFFFAOYSA-N
XLogP6.08
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 43936369) is 3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is Cc1ccccc1CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is XUYSZWFKEBBVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS/c1-16-10-8-14-22(18(16)3)29-25(30)24-23(20-12-6-7-13-21(20)27-24)28-26(29)31-15-19-11-5-4-9-17(19)2/h4-14,27H,15H2,1-3H3.
What are the key properties of 3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 425.56 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 43936369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).