N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide

C21H23N3O2 — CID 50969885

IUPACN'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide
SMILESCc1ccc(C)c(NC(=O)CC(=O)NCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H23N3O2/c1-14-7-8-15(2)19(11-14)24-21(26)12-20(25)22-10-9-16-13-23-18-6-4-3-5-17(16)18/h3-8,11,13,23H,9-10,12H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyXDVGLLJEXWFTMY-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.47
Rot. Bonds6

About N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide

N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide (PubChem CID 50969885) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide.

Molecular Properties

Compound NameN'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide
PubChem CID50969885
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide
SMILESCc1ccc(C)c(NC(=O)CC(=O)NCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H23N3O2/c1-14-7-8-15(2)19(11-14)24-21(26)12-20(25)22-10-9-16-13-23-18-6-4-3-5-17(16)18/h3-8,11,13,23H,9-10,12H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyXDVGLLJEXWFTMY-UHFFFAOYSA-N
XLogP3.47
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethylanilino)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109027411
N-[2-(1H-indol-3-yl)ethyl]-N'-(2-methoxyphenyl)propanediamide
CID 108949616
N-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109027527
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 2238398
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 16574540
5-(2,5-dimethylanilino)-N-[2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 109285640
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112993936
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 51164021
2-[2-(1H-indol-3-yl)ethylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 109002334
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807940
N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide
CID 178037112

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide?
The IUPAC name of N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide (CID 50969885) is N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide.
What is the SMILES notation for N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide?
The canonical SMILES for N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide is Cc1ccc(C)c(NC(=O)CC(=O)NCCc2c[nH]c3ccccc23)c1.
What is the InChIKey of N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide?
The InChIKey is XDVGLLJEXWFTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-7-8-15(2)19(11-14)24-21(26)12-20(25)22-10-9-16-13-23-18-6-4-3-5-17(16)18/h3-8,11,13,23H,9-10,12H2,1-2H3,(H,22,25)(H,24,26).
What are the key properties of N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide?
N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide has a molecular weight of 349.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide is sourced from PubChem (CID 50969885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).