4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one

C22H22F2N2O — CID 23856369

IUPAC4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one
SMILESCn1c2c(c3cc(F)ccc31)CN(CCCC(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H22F2N2O/c1-25-20-9-8-17(24)13-18(20)19-14-26(12-10-21(19)25)11-2-3-22(27)15-4-6-16(23)7-5-15/h4-9,13H,2-3,10-12,14H2,1H3
InChIKeyRYAPDEMZJREJTM-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.48
Rot. Bonds5

About 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one

4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 23856369) has the molecular formula C22H22F2N2O and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID23856369
Molecular FormulaC22H22F2N2O
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one
SMILESCn1c2c(c3cc(F)ccc31)CN(CCCC(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H22F2N2O/c1-25-20-9-8-17(24)13-18(20)19-14-26(12-10-21(19)25)11-2-3-22(27)15-4-6-16(23)7-5-15/h4-9,13H,2-3,10-12,14H2,1H3
InChIKeyRYAPDEMZJREJTM-UHFFFAOYSA-N
XLogP4.48
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-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 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one (CID 23856369) is 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one is Cn1c2c(c3cc(F)ccc31)CN(CCCC(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is RYAPDEMZJREJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O/c1-25-20-9-8-17(24)13-18(20)19-14-26(12-10-21(19)25)11-2-3-22(27)15-4-6-16(23)7-5-15/h4-9,13H,2-3,10-12,14H2,1H3.
What are the key properties of 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one?
4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 368.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 23856369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).