8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole

C17H11BrFN3S — CID 155941541

IUPAC8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole
SMILESFc1cccc(CSc2ncnc3c2[nH]c2ccc(Br)cc23)c1
InChIInChI=1S/C17H11BrFN3S/c18-11-4-5-14-13(7-11)15-16(22-14)17(21-9-20-15)23-8-10-2-1-3-12(19)6-10/h1-7,9,22H,8H2
InChIKeyDLXYHKMJDPJNLI-UHFFFAOYSA-N
MW388.27 g/mol
LogP5.30
Rot. Bonds3

About 8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole

8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole (PubChem CID 155941541) has the molecular formula C17H11BrFN3S and a molecular weight of 388.27 g/mol. Its IUPAC name is 8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole
PubChem CID155941541
Molecular FormulaC17H11BrFN3S
Molecular Weight388.27 g/mol
Exact Mass386.98
IUPAC Name8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole
SMILESFc1cccc(CSc2ncnc3c2[nH]c2ccc(Br)cc23)c1
InChIInChI=1S/C17H11BrFN3S/c18-11-4-5-14-13(7-11)15-16(22-14)17(21-9-20-15)23-8-10-2-1-3-12(19)6-10/h1-7,9,22H,8H2
InChIKeyDLXYHKMJDPJNLI-UHFFFAOYSA-N
XLogP5.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.27
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole (CID 155941541) is 8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole is Fc1cccc(CSc2ncnc3c2[nH]c2ccc(Br)cc23)c1.
What is the InChIKey of 8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole?
The InChIKey is DLXYHKMJDPJNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN3S/c18-11-4-5-14-13(7-11)15-16(22-14)17(21-9-20-15)23-8-10-2-1-3-12(19)6-10/h1-7,9,22H,8H2.
What are the key properties of 8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole?
8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole has a molecular weight of 388.27 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 155941541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).