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

C20H16FN3OS — CID 27396599

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
SMILESC=CCn1c(SCc2ccc(F)cc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H16FN3OS/c1-2-11-24-19(25)18-17(15-5-3-4-6-16(15)22-18)23-20(24)26-12-13-7-9-14(21)10-8-13/h2-10,22H,1,11-12H2
InChIKeyUIHKDRLSIWPIFE-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.50
Rot. Bonds5

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

2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 27396599) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID27396599
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
SMILESC=CCn1c(SCc2ccc(F)cc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H16FN3OS/c1-2-11-24-19(25)18-17(15-5-3-4-6-16(15)22-18)23-20(24)26-12-13-7-9-14(21)10-8-13/h2-10,22H,1,11-12H2
InChIKeyUIHKDRLSIWPIFE-UHFFFAOYSA-N
XLogP4.50
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one (CID 27396599) is 2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one is C=CCn1c(SCc2ccc(F)cc2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is UIHKDRLSIWPIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c1-2-11-24-19(25)18-17(15-5-3-4-6-16(15)22-18)23-20(24)26-12-13-7-9-14(21)10-8-13/h2-10,22H,1,11-12H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 365.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 27396599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).