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

C23H15BrClN3OS — CID 4171504

IUPAC2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccc(Br)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H15BrClN3OS/c24-15-7-5-14(6-8-15)13-30-23-27-20-18-3-1-2-4-19(18)26-21(20)22(29)28(23)17-11-9-16(25)10-12-17/h1-12,26H,13H2
InChIKeySKUGFJGEZIWCLH-UHFFFAOYSA-N
MW496.82 g/mol
LogP6.58
Rot. Bonds4

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

2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 4171504) has the molecular formula C23H15BrClN3OS and a molecular weight of 496.82 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID4171504
Molecular FormulaC23H15BrClN3OS
Molecular Weight496.82 g/mol
Exact Mass494.98
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccc(Br)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H15BrClN3OS/c24-15-7-5-14(6-8-15)13-30-23-27-20-18-3-1-2-4-19(18)26-21(20)22(29)28(23)17-11-9-16(25)10-12-17/h1-12,26H,13H2
InChIKeySKUGFJGEZIWCLH-UHFFFAOYSA-N
XLogP6.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one
CID 3329260
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4286542
3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5098691
3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 23875234
2-[(4-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936406
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4580540
2-[(4-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936332
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936437
3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936341
2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501664
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936419

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one (CID 4171504) is 2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nc(SCc2ccc(Br)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is SKUGFJGEZIWCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClN3OS/c24-15-7-5-14(6-8-15)13-30-23-27-20-18-3-1-2-4-19(18)26-21(20)22(29)28(23)17-11-9-16(25)10-12-17/h1-12,26H,13H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one?
2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 496.82 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 4171504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).