ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine

C31H43FN4O — CID 144991303

IUPACethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine
SMILESCC.CC.CC/C(C=O)=C\C(=C(/C)c1ccc2c(c1)=CCN=2)c1ccc(C#N)c(F)c1.CNCC(C)N
InChIInChI=1S/C23H19FN2O.C4H12N2.2C2H6/c1-3-16(14-27)10-21(18-4-5-20(13-25)22(24)12-18)15(2)17-6-7-23-19(11-17)8-9-26-23;1-4(5)3-6-2;2*1-2/h4-8,10-12,14H,3,9H2,1-2H3;4,6H,3,5H2,1-2H3;2*1-2H3/b16-10+,21-15-;;;
InChIKeyAITKHBBRCIRBIB-XVVAIXHASA-N
MW506.71 g/mol
LogP5.18
Rot. Bonds7

About ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine

ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine (PubChem CID 144991303) has the molecular formula C31H43FN4O and a molecular weight of 506.71 g/mol. Its IUPAC name is ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Nameethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine
PubChem CID144991303
Molecular FormulaC31H43FN4O
Molecular Weight506.71 g/mol
Exact Mass506.34
IUPAC Nameethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine
SMILESCC.CC.CC/C(C=O)=C\C(=C(/C)c1ccc2c(c1)=CCN=2)c1ccc(C#N)c(F)c1.CNCC(C)N
InChIInChI=1S/C23H19FN2O.C4H12N2.2C2H6/c1-3-16(14-27)10-21(18-4-5-20(13-25)22(24)12-18)15(2)17-6-7-23-19(11-17)8-9-26-23;1-4(5)3-6-2;2*1-2/h4-8,10-12,14H,3,9H2,1-2H3;4,6H,3,5H2,1-2H3;2*1-2H3/b16-10+,21-15-;;;
InChIKeyAITKHBBRCIRBIB-XVVAIXHASA-N
XLogP5.18
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine?
The IUPAC name of ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine (CID 144991303) is ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine.
What is the SMILES notation for ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine?
The canonical SMILES for ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine is CC.CC.CC/C(C=O)=C\C(=C(/C)c1ccc2c(c1)=CCN=2)c1ccc(C#N)c(F)c1.CNCC(C)N.
What is the InChIKey of ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine?
The InChIKey is AITKHBBRCIRBIB-XVVAIXHASA-N. The full InChI is InChI=1S/C23H19FN2O.C4H12N2.2C2H6/c1-3-16(14-27)10-21(18-4-5-20(13-25)22(24)12-18)15(2)17-6-7-23-19(11-17)8-9-26-23;1-4(5)3-6-2;2*1-2/h4-8,10-12,14H,3,9H2,1-2H3;4,6H,3,5H2,1-2H3;2*1-2H3/b16-10+,21-15-;;;.
What are the key properties of ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine?
ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine has a molecular weight of 506.71 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-4-[(2Z,4E)-5-formyl-2-(2H-indol-5-yl)hepta-2,4-dien-3-yl]benzonitrile;1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 144991303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).