(2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride

C26H32ClN3O — CID 67386596

IUPAC(2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride
SMILESCN(C)C1CC(c2ccccc2)CC/C1=C\C(=O)NCCc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C26H31N3O.ClH/c1-29(2)25-16-20(19-8-4-3-5-9-19)12-13-21(25)17-26(30)27-15-14-22-18-28-24-11-7-6-10-23(22)24;/h3-11,17-18,20,25,28H,12-16H2,1-2H3,(H,27,30);1H/b21-17+;
InChIKeyRUDUGHZJJURNDW-DIRYEVLESA-N
MW438.02 g/mol
LogP5.07
Rot. Bonds6

About (2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride

(2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride (PubChem CID 67386596) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is (2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name(2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride
PubChem CID67386596
Molecular FormulaC26H32ClN3O
Molecular Weight438.02 g/mol
Exact Mass437.22
IUPAC Name(2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride
SMILESCN(C)C1CC(c2ccccc2)CC/C1=C\C(=O)NCCc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C26H31N3O.ClH/c1-29(2)25-16-20(19-8-4-3-5-9-19)12-13-21(25)17-26(30)27-15-14-22-18-28-24-11-7-6-10-23(22)24;/h3-11,17-18,20,25,28H,12-16H2,1-2H3,(H,27,30);1H/b21-17+;
InChIKeyRUDUGHZJJURNDW-DIRYEVLESA-N
XLogP5.07
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.02
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)-4-pyridin-2-ylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride
CID 11604570
2-N-[2-(1H-indol-3-yl)ethyl]-1-N-methyl-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109138511
1-N-benzyl-2-N-[2-(1H-indol-3-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109134996
2-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791887
(2E,4E)-N-[2-(1H-indol-3-yl)ethyl]hexa-2,4-dienamide
CID 47101909
2-[acetyl(cyclopropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113158350
N-[2-(1H-indol-3-yl)ethyl]-4-phenylcyclohexan-1-amine
CID 1378371
N-[2-(1H-indol-3-yl)ethyl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 51565835
1-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109137338
1-[(E)-2-cyclopropylprop-1-enyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108915571
4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 112528864
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride?
The IUPAC name of (2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride (CID 67386596) is (2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride.
What is the SMILES notation for (2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride?
The canonical SMILES for (2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride is CN(C)C1CC(c2ccccc2)CC/C1=C\C(=O)NCCc1c[nH]c2ccccc12.Cl.
What is the InChIKey of (2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride?
The InChIKey is RUDUGHZJJURNDW-DIRYEVLESA-N. The full InChI is InChI=1S/C26H31N3O.ClH/c1-29(2)25-16-20(19-8-4-3-5-9-19)12-13-21(25)17-26(30)27-15-14-22-18-28-24-11-7-6-10-23(22)24;/h3-11,17-18,20,25,28H,12-16H2,1-2H3,(H,27,30);1H/b21-17+;.
What are the key properties of (2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride?
(2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride has a molecular weight of 438.02 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(dimethylamino)-4-phenylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 67386596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).