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

C23H16BrN3OS — CID 3329260

IUPAC2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C23H16BrN3OS/c24-16-12-10-15(11-13-16)14-29-23-26-20-18-8-4-5-9-19(18)25-21(20)22(28)27(23)17-6-2-1-3-7-17/h1-13,25H,14H2
InChIKeyGDYMRUNTZUPINW-UHFFFAOYSA-N
MW462.37 g/mol
LogP5.92
Rot. Bonds4

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

2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 3329260) has the molecular formula C23H16BrN3OS and a molecular weight of 462.37 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID3329260
Molecular FormulaC23H16BrN3OS
Molecular Weight462.37 g/mol
Exact Mass461.02
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C23H16BrN3OS/c24-16-12-10-15(11-13-16)14-29-23-26-20-18-8-4-5-9-19(18)25-21(20)22(28)27(23)17-6-2-1-3-7-17/h1-13,25H,14H2
InChIKeyGDYMRUNTZUPINW-UHFFFAOYSA-N
XLogP5.92
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 4171504
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4580540
3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 23875234
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936437
2-[(4-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936332
3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936341
3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 2156197
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4286542
N-naphthalen-1-yl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2156004
3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4165219
3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5098691

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one (CID 3329260) is 2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nc(SCc2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is GDYMRUNTZUPINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3OS/c24-16-12-10-15(11-13-16)14-29-23-26-20-18-8-4-5-9-19(18)25-21(20)22(28)27(23)17-6-2-1-3-7-17/h1-13,25H,14H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one?
2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 462.37 g/mol, XLogP of 5.92, 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-phenyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 3329260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).