(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide

C26H24N6O2 — CID 55979622

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
SMILESN#CCCn1cc(/C=C/C(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)c2ccccc21
InChIInChI=1S/C26H24N6O2/c27-12-4-14-31-18-21(23-8-1-2-9-24(23)31)10-11-25(33)28-17-20-6-3-7-22(16-20)30-26(34)19-32-15-5-13-29-32/h1-3,5-11,13,15-16,18H,4,14,17,19H2,(H,28,33)(H,30,34)/b11-10+
InChIKeyXISDKKUINGCBMN-ZHACJKMWSA-N
MW452.52 g/mol
LogP3.72
Rot. Bonds9

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide (PubChem CID 55979622) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
PubChem CID55979622
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
SMILESN#CCCn1cc(/C=C/C(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)c2ccccc21
InChIInChI=1S/C26H24N6O2/c27-12-4-14-31-18-21(23-8-1-2-9-24(23)31)10-11-25(33)28-17-20-6-3-7-22(16-20)30-26(34)19-32-15-5-13-29-32/h1-3,5-11,13,15-16,18H,4,14,17,19H2,(H,28,33)(H,30,34)/b11-10+
InChIKeyXISDKKUINGCBMN-ZHACJKMWSA-N
XLogP3.72
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 55609833
3,3-diphenyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 52719151
N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide
CID 55978347
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 8780624
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 8760465
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 41267097
(E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 24587192
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
3-[1-(2-cyanoethyl)indol-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78769718
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 78768114
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide
CID 55677403

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide (CID 55979622) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide is N#CCCn1cc(/C=C/C(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)c2ccccc21.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide?
The InChIKey is XISDKKUINGCBMN-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H24N6O2/c27-12-4-14-31-18-21(23-8-1-2-9-24(23)31)10-11-25(33)28-17-20-6-3-7-22(16-20)30-26(34)19-32-15-5-13-29-32/h1-3,5-11,13,15-16,18H,4,14,17,19H2,(H,28,33)(H,30,34)/b11-10+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide has a molecular weight of 452.52 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55979622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).