1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

C25H25FN2O — CID 164823282

IUPAC1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3ccccc23)[C@]1(C)c1ccc(F)cc1
InChIInChI=1S/C25H25FN2O/c1-4-6-9-19-16-21-20-10-7-8-11-22(20)27-24(21)25(3,28(19)23(29)5-2)17-12-14-18(26)15-13-17/h2,7-8,10-15,19,27H,4,6,9,16H2,1,3H3/t19-,25-/m0/s1
InChIKeyIYLXZTZVUJUSHR-DFBJGRDBSA-N
MW388.49 g/mol
LogP5.15
Rot. Bonds4

About 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (PubChem CID 164823282) has the molecular formula C25H25FN2O and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
PubChem CID164823282
Molecular FormulaC25H25FN2O
Molecular Weight388.49 g/mol
Exact Mass388.20
IUPAC Name1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3ccccc23)[C@]1(C)c1ccc(F)cc1
InChIInChI=1S/C25H25FN2O/c1-4-6-9-19-16-21-20-10-7-8-11-22(20)27-24(21)25(3,28(19)23(29)5-2)17-12-14-18(26)15-13-17/h2,7-8,10-15,19,27H,4,6,9,16H2,1,3H3/t19-,25-/m0/s1
InChIKeyIYLXZTZVUJUSHR-DFBJGRDBSA-N
XLogP5.15
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-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

Related Compounds

1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 139446530
3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 177284249
1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823337
1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823336
(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 40523224
methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 40535432
1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone
CID 175988743
13-butyl-10-(4-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500622
4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3530714
(6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 71604834
methyl (1R,3S)-1-pentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248580
1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 22677815

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (CID 164823282) is 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3ccccc23)[C@]1(C)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The InChIKey is IYLXZTZVUJUSHR-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H25FN2O/c1-4-6-9-19-16-21-20-10-7-8-11-22(20)27-24(21)25(3,28(19)23(29)5-2)17-12-14-18(26)15-13-17/h2,7-8,10-15,19,27H,4,6,9,16H2,1,3H3/t19-,25-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one has a molecular weight of 388.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 164823282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).