2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline

C28H24FN3 — CID 145248182

IUPAC2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline
SMILESC=C/C=N/C(=C\C)c1ccc(N)c(C(=C)c2cc3c(-c4cccc(F)c4)cccc3[nH]2)c1
InChIInChI=1S/C28H24FN3/c1-4-14-31-26(5-2)20-12-13-25(30)23(16-20)18(3)28-17-24-22(10-7-11-27(24)32-28)19-8-6-9-21(29)15-19/h4-17,32H,1,3,30H2,2H3/b26-5-,31-14+
InChIKeyPNXSQOBCNDWINT-MLGUUPAASA-N
MW421.52 g/mol
LogP7.24
Rot. Bonds6

About 2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline

2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline (PubChem CID 145248182) has the molecular formula C28H24FN3 and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline.

Molecular Properties

Compound Name2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline
PubChem CID145248182
Molecular FormulaC28H24FN3
Molecular Weight421.52 g/mol
Exact Mass421.20
IUPAC Name2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline
SMILESC=C/C=N/C(=C\C)c1ccc(N)c(C(=C)c2cc3c(-c4cccc(F)c4)cccc3[nH]2)c1
InChIInChI=1S/C28H24FN3/c1-4-14-31-26(5-2)20-12-13-25(30)23(16-20)18(3)28-17-24-22(10-7-11-27(24)32-28)19-8-6-9-21(29)15-19/h4-17,32H,1,3,30H2,2H3/b26-5-,31-14+
InChIKeyPNXSQOBCNDWINT-MLGUUPAASA-N
XLogP7.24
TPSA54.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-fluorophenyl)naphthalen-1-amine
CID 171396853
N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine
CID 145245391
4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine
CID 145254904
3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole
CID 137102853
N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine
CID 145246884
(1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine
CID 145248012
N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine
CID 145245669
2-[1-(4-fluorophenyl)ethenyl]-4-methylaniline
CID 164673159
(Z)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
CID 145252729
2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-indole
CID 145254677
acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine
CID 145245539
1-fluoro-5-(3-fluorophenyl)naphthalene
CID 46313965

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline?
The IUPAC name of 2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline (CID 145248182) is 2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline.
What is the SMILES notation for 2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline?
The canonical SMILES for 2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline is C=C/C=N/C(=C\C)c1ccc(N)c(C(=C)c2cc3c(-c4cccc(F)c4)cccc3[nH]2)c1.
What is the InChIKey of 2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline?
The InChIKey is PNXSQOBCNDWINT-MLGUUPAASA-N. The full InChI is InChI=1S/C28H24FN3/c1-4-14-31-26(5-2)20-12-13-25(30)23(16-20)18(3)28-17-24-22(10-7-11-27(24)32-28)19-8-6-9-21(29)15-19/h4-17,32H,1,3,30H2,2H3/b26-5-,31-14+.
What are the key properties of 2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline?
2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline has a molecular weight of 421.52 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-fluorophenyl)-1H-indol-2-yl]ethenyl]-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]aniline is sourced from PubChem (CID 145248182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).