(E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide

C26H26N4O3 — CID 21234339

IUPAC(E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)/C(C#N)=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1
InChIInChI=1S/C26H26N4O3/c1-18-11-19(2)13-22(12-18)28-26(32)20(15-27)14-21-16-30(24-6-4-3-5-23(21)24)17-25(31)29-7-9-33-10-8-29/h3-6,11-14,16H,7-10,17H2,1-2H3,(H,28,32)/b20-14+
InChIKeyKPRXZNPDMJHABK-XSFVSMFZSA-N
MW442.52 g/mol
LogP3.66
Rot. Bonds5

About (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide

(E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide (PubChem CID 21234339) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
PubChem CID21234339
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)/C(C#N)=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1
InChIInChI=1S/C26H26N4O3/c1-18-11-19(2)13-22(12-18)28-26(32)20(15-27)14-21-16-30(24-6-4-3-5-23(21)24)17-25(31)29-7-9-33-10-8-29/h3-6,11-14,16H,7-10,17H2,1-2H3,(H,28,32)/b20-14+
InChIKeyKPRXZNPDMJHABK-XSFVSMFZSA-N
XLogP3.66
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
CID 1279041
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
2-[3-[(E)-3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11546633
2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273866
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile
CID 3148331
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
(E)-2-cyano-N-cycloheptyl-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234359
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234357

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide (CID 21234339) is (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide is Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1.
What is the InChIKey of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide?
The InChIKey is KPRXZNPDMJHABK-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-18-11-19(2)13-22(12-18)28-26(32)20(15-27)14-21-16-30(24-6-4-3-5-23(21)24)17-25(31)29-7-9-33-10-8-29/h3-6,11-14,16H,7-10,17H2,1-2H3,(H,28,32)/b20-14+.
What are the key properties of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide?
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide has a molecular weight of 442.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide is sourced from PubChem (CID 21234339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).