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

C23H15Cl2N3OS — CID 4286542

IUPAC3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H15Cl2N3OS/c24-15-9-11-16(12-10-15)28-22(29)21-20(17-6-2-4-8-19(17)26-21)27-23(28)30-13-14-5-1-3-7-18(14)25/h1-12,26H,13H2
InChIKeyBOPHXKHOWCEQCV-UHFFFAOYSA-N
MW452.37 g/mol
LogP6.47
Rot. Bonds4

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

3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 4286542) has the molecular formula C23H15Cl2N3OS and a molecular weight of 452.37 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID4286542
Molecular FormulaC23H15Cl2N3OS
Molecular Weight452.37 g/mol
Exact Mass451.03
IUPAC Name3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H15Cl2N3OS/c24-15-9-11-16(12-10-15)28-22(29)21-20(17-6-2-4-8-19(17)26-21)27-23(28)30-13-14-5-1-3-7-18(14)25/h1-12,26H,13H2
InChIKeyBOPHXKHOWCEQCV-UHFFFAOYSA-N
XLogP6.47
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.37
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 4286542) is 3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nc(SCc2ccccc2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is BOPHXKHOWCEQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3OS/c24-15-9-11-16(12-10-15)28-22(29)21-20(17-6-2-4-8-19(17)26-21)27-23(28)30-13-14-5-1-3-7-18(14)25/h1-12,26H,13H2.
What are the key properties of 3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 452.37 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 4286542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).