(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide

C25H26N4O2 — CID 55677403

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide
SMILESN#CCCn1cc(/C=C/C(=O)NCc2cccnc2OC2CCCC2)c2ccccc21
InChIInChI=1S/C25H26N4O2/c26-14-6-16-29-18-20(22-10-3-4-11-23(22)29)12-13-24(30)28-17-19-7-5-15-27-25(19)31-21-8-1-2-9-21/h3-5,7,10-13,15,18,21H,1-2,6,8-9,16-17H2,(H,28,30)/b13-12+
InChIKeyYBERINYEMFEDPN-OUKQBFOZSA-N
MW414.51 g/mol
LogP4.60
Rot. Bonds8

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide (PubChem CID 55677403) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide
PubChem CID55677403
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide
SMILESN#CCCn1cc(/C=C/C(=O)NCc2cccnc2OC2CCCC2)c2ccccc21
InChIInChI=1S/C25H26N4O2/c26-14-6-16-29-18-20(22-10-3-4-11-23(22)29)12-13-24(30)28-17-19-7-5-15-27-25(19)31-21-8-1-2-9-21/h3-5,7,10-13,15,18,21H,1-2,6,8-9,16-17H2,(H,28,30)/b13-12+
InChIKeyYBERINYEMFEDPN-OUKQBFOZSA-N
XLogP4.60
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 41267097
(E)-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55677552
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
CID 55979622
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 8760465
N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 55609833
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 47029191
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 36604681
3-[1-(2-cyanoethyl)indol-3-yl]-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 103598156
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(3-indol-1-ylpropyl)urea
CID 55684226
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56521835
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 86997777

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide (CID 55677403) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide is N#CCCn1cc(/C=C/C(=O)NCc2cccnc2OC2CCCC2)c2ccccc21.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide?
The InChIKey is YBERINYEMFEDPN-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H26N4O2/c26-14-6-16-29-18-20(22-10-3-4-11-23(22)29)12-13-24(30)28-17-19-7-5-15-27-25(19)31-21-8-1-2-9-21/h3-5,7,10-13,15,18,21H,1-2,6,8-9,16-17H2,(H,28,30)/b13-12+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 55677403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).