(E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile

C20H19N3 — CID 145400832

IUPAC(E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1cn(-c2ccc(N(C)C)cc2)c2ccccc12
InChIInChI=1S/C20H19N3/c1-15(13-21)12-16-14-23(20-7-5-4-6-19(16)20)18-10-8-17(9-11-18)22(2)3/h4-12,14H,1-3H3/b15-12+
InChIKeyIUEDZVMCSIEYQU-NTCAYCPXSA-N
MW301.39 g/mol
LogP4.62
Rot. Bonds3

About (E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile

(E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile (PubChem CID 145400832) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile
PubChem CID145400832
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name(E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1cn(-c2ccc(N(C)C)cc2)c2ccccc12
InChIInChI=1S/C20H19N3/c1-15(13-21)12-16-14-23(20-7-5-4-6-19(16)20)18-10-8-17(9-11-18)22(2)3/h4-12,14H,1-3H3/b15-12+
InChIKeyIUEDZVMCSIEYQU-NTCAYCPXSA-N
XLogP4.62
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile (CID 145400832) is (E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile is C/C(C#N)=C\c1cn(-c2ccc(N(C)C)cc2)c2ccccc12.
What is the InChIKey of (E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile?
The InChIKey is IUEDZVMCSIEYQU-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H19N3/c1-15(13-21)12-16-14-23(20-7-5-4-6-19(16)20)18-10-8-17(9-11-18)22(2)3/h4-12,14H,1-3H3/b15-12+.
What are the key properties of (E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile?
(E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile has a molecular weight of 301.39 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 145400832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).