(3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one

C31H34FN3O2 — CID 142153388

IUPAC(3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one
SMILESCC(C)=C/C(C(=O)N1CCC(NC2CC2)CC1)=C(C)/C=C1\C(=O)Nc2cccc(-c3cccc(F)c3)c21
InChIInChI=1S/C31H34FN3O2/c1-19(2)16-26(31(37)35-14-12-24(13-15-35)33-23-10-11-23)20(3)17-27-29-25(21-6-4-7-22(32)18-21)8-5-9-28(29)34-30(27)36/h4-9,16-18,23-24,33H,10-15H2,1-3H3,(H,34,36)/b26-20-,27-17-
InChIKeyGIOHVINZIOZUIG-YMJGFCAMSA-N
MW499.63 g/mol
LogP5.85
Rot. Bonds6

About (3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one

(3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one (PubChem CID 142153388) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is (3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one
PubChem CID142153388
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC Name(3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one
SMILESCC(C)=C/C(C(=O)N1CCC(NC2CC2)CC1)=C(C)/C=C1\C(=O)Nc2cccc(-c3cccc(F)c3)c21
InChIInChI=1S/C31H34FN3O2/c1-19(2)16-26(31(37)35-14-12-24(13-15-35)33-23-10-11-23)20(3)17-27-29-25(21-6-4-7-22(32)18-21)8-5-9-28(29)34-30(27)36/h4-9,16-18,23-24,33H,10-15H2,1-3H3,(H,34,36)/b26-20-,27-17-
InChIKeyGIOHVINZIOZUIG-YMJGFCAMSA-N
XLogP5.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one (CID 142153388) is (3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one is CC(C)=C/C(C(=O)N1CCC(NC2CC2)CC1)=C(C)/C=C1\C(=O)Nc2cccc(-c3cccc(F)c3)c21.
What is the InChIKey of (3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one?
The InChIKey is GIOHVINZIOZUIG-YMJGFCAMSA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-19(2)16-26(31(37)35-14-12-24(13-15-35)33-23-10-11-23)20(3)17-27-29-25(21-6-4-7-22(32)18-21)8-5-9-28(29)34-30(27)36/h4-9,16-18,23-24,33H,10-15H2,1-3H3,(H,34,36)/b26-20-,27-17-.
What are the key properties of (3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one?
(3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one has a molecular weight of 499.63 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2Z)-3-[4-(cyclopropylamino)piperidine-1-carbonyl]-2,5-dimethylhexa-2,4-dienylidene]-4-(3-fluorophenyl)-1H-indol-2-one is sourced from PubChem (CID 142153388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).