6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one

C25H24FN3O2 — CID 66998227

IUPAC6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
SMILESC/C(=C\N(C)C)C(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(C)c1n2C
InChIInChI=1S/C25H24FN3O2/c1-15(14-27(2)3)23(30)17-8-11-22-20(12-17)21-13-19(16-6-9-18(26)10-7-16)25(31)29(5)24(21)28(22)4/h6-14H,1-5H3/b15-14+
InChIKeyALMAVKYOXSLPJL-CCEZHUSRSA-N
MW417.48 g/mol
LogP4.48
Rot. Bonds4

About 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one

6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one (PubChem CID 66998227) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one.

Molecular Properties

Compound Name6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
PubChem CID66998227
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
SMILESC/C(=C\N(C)C)C(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(C)c1n2C
InChIInChI=1S/C25H24FN3O2/c1-15(14-27(2)3)23(30)17-8-11-22-20(12-17)21-13-19(16-6-9-18(26)10-7-16)25(31)29(5)24(21)28(22)4/h6-14H,1-5H3/b15-14+
InChIKeyALMAVKYOXSLPJL-CCEZHUSRSA-N
XLogP4.48
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-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

1,9-dimethyl-2-oxo-3-phenylpyrido[2,3-b]indole-6-carboxylic acid
CID 68695734
3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 123608468
6-(2-amino-1,3-thiazol-4-yl)-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
CID 86623956
3-[4-[[bis[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-1,9-dimethyl-2-oxopyrido[2,3-b]indole-6-carboxylic acid
CID 69181041
6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
CID 66997309
2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
CID 66770701
1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione
CID 66998305
(Z)-3-(dimethylamino)-1-(4-hydroxyphenyl)-2-methylprop-2-en-1-one
CID 170008571
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
CID 70568028
ethyl 3-[3-(4-bromophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1-methylpyrazole-5-carboxylate
CID 66997378
3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid
CID 66997631
2-(4-fluorophenyl)-N,N-dimethylprop-1-en-1-amine
CID 174492825

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The IUPAC name of 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one (CID 66998227) is 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one.
What is the SMILES notation for 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The canonical SMILES for 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one is C/C(=C\N(C)C)C(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(C)c1n2C.
What is the InChIKey of 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The InChIKey is ALMAVKYOXSLPJL-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-15(14-27(2)3)23(30)17-8-11-22-20(12-17)21-13-19(16-6-9-18(26)10-7-16)25(31)29(5)24(21)28(22)4/h6-14H,1-5H3/b15-14+.
What are the key properties of 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one has a molecular weight of 417.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one is sourced from PubChem (CID 66998227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).