(Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile

C28H26N2 — CID 102432430

IUPAC(Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile
SMILESCCCCCn1cc(/C(=C(\C#N)c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H26N2/c1-2-3-12-19-30-21-26(24-17-10-11-18-27(24)30)28(23-15-8-5-9-16-23)25(20-29)22-13-6-4-7-14-22/h4-11,13-18,21H,2-3,12,19H2,1H3/b28-25+
InChIKeyZDAKAGWYCLHPCX-AZPGRJICSA-N
MW390.53 g/mol
LogP7.31
Rot. Bonds7

About (Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile

(Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile (PubChem CID 102432430) has the molecular formula C28H26N2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile
PubChem CID102432430
Molecular FormulaC28H26N2
Molecular Weight390.53 g/mol
Exact Mass390.21
IUPAC Name(Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile
SMILESCCCCCn1cc(/C(=C(\C#N)c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H26N2/c1-2-3-12-19-30-21-26(24-17-10-11-18-27(24)30)28(23-15-8-5-9-16-23)25(20-29)22-13-6-4-7-14-22/h4-11,13-18,21H,2-3,12,19H2,1H3/b28-25+
InChIKeyZDAKAGWYCLHPCX-AZPGRJICSA-N
XLogP7.31
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1-methylindol-3-yl)-2,3-diphenylprop-2-enenitrile
CID 102432423
3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557582
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
ethane;3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557581
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
(1-decylindol-3-yl)-(4-iodophenyl)methanone
CID 170857204
3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 86909797
3-ethenyl-1-hexylindole
CID 141093384
1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
CID 506420
(E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one
CID 138453847
4-(3-undec-2-enoylindol-1-yl)butanoic acid
CID 54552278

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile (CID 102432430) is (Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile is CCCCCn1cc(/C(=C(\C#N)c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of (Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile?
The InChIKey is ZDAKAGWYCLHPCX-AZPGRJICSA-N. The full InChI is InChI=1S/C28H26N2/c1-2-3-12-19-30-21-26(24-17-10-11-18-27(24)30)28(23-15-8-5-9-16-23)25(20-29)22-13-6-4-7-14-22/h4-11,13-18,21H,2-3,12,19H2,1H3/b28-25+.
What are the key properties of (Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile?
(Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile has a molecular weight of 390.53 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile is sourced from PubChem (CID 102432430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).