(1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine

C22H24N4 — CID 134502463

IUPAC(1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine
SMILESC=CN/C=C\C(=C/C(CC)c1cc2ccccc2[nH]1)c1ccnc(C)n1
InChIInChI=1S/C22H24N4/c1-4-17(22-15-18-8-6-7-9-20(18)26-22)14-19(10-12-23-5-2)21-11-13-24-16(3)25-21/h5-15,17,23,26H,2,4H2,1,3H3/b12-10-,19-14+
InChIKeyIFFKTVPLACWQSE-OWQRORLHSA-N
MW344.46 g/mol
LogP5.09
Rot. Bonds7

About (1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine

(1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine (PubChem CID 134502463) has the molecular formula C22H24N4 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine
PubChem CID134502463
Molecular FormulaC22H24N4
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC Name(1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine
SMILESC=CN/C=C\C(=C/C(CC)c1cc2ccccc2[nH]1)c1ccnc(C)n1
InChIInChI=1S/C22H24N4/c1-4-17(22-15-18-8-6-7-9-20(18)26-22)14-19(10-12-23-5-2)21-11-13-24-16(3)25-21/h5-15,17,23,26H,2,4H2,1,3H3/b12-10-,19-14+
InChIKeyIFFKTVPLACWQSE-OWQRORLHSA-N
XLogP5.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine (CID 134502463) is (1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine is C=CN/C=C\C(=C/C(CC)c1cc2ccccc2[nH]1)c1ccnc(C)n1.
What is the InChIKey of (1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine?
The InChIKey is IFFKTVPLACWQSE-OWQRORLHSA-N. The full InChI is InChI=1S/C22H24N4/c1-4-17(22-15-18-8-6-7-9-20(18)26-22)14-19(10-12-23-5-2)21-11-13-24-16(3)25-21/h5-15,17,23,26H,2,4H2,1,3H3/b12-10-,19-14+.
What are the key properties of (1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine?
(1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine has a molecular weight of 344.46 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-N-ethenyl-5-(1H-indol-2-yl)-3-(2-methylpyrimidin-4-yl)hepta-1,3-dien-1-amine is sourced from PubChem (CID 134502463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).