3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea

C17H21N7O2 — CID 112528885

IUPAC3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cn(CC(=O)n2cc(CCN)c3ccccc32)nn1
InChIInChI=1S/C17H21N7O2/c1-22(2)17(26)19-15-10-23(21-20-15)11-16(25)24-9-12(7-8-18)13-5-3-4-6-14(13)24/h3-6,9-10H,7-8,11,18H2,1-2H3,(H,19,26)
InChIKeyAWLOVMITJFUHRV-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.17
Rot. Bonds5

About 3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea

3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea (PubChem CID 112528885) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea
PubChem CID112528885
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cn(CC(=O)n2cc(CCN)c3ccccc32)nn1
InChIInChI=1S/C17H21N7O2/c1-22(2)17(26)19-15-10-23(21-20-15)11-16(25)24-9-12(7-8-18)13-5-3-4-6-14(13)24/h3-6,9-10H,7-8,11,18H2,1-2H3,(H,19,26)
InChIKeyAWLOVMITJFUHRV-UHFFFAOYSA-N
XLogP1.17
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(dimethylcarbamoylamino)triazol-1-yl]-N,N-dimethylacetamide
CID 112530623
3-(2-aminoethyl)indole-1-carboxylic acid
CID 69396073
2-[4-(dimethylcarbamoylamino)triazol-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 112522698
2-[4-(dimethylcarbamoylamino)triazol-1-yl]-N-(2-methylpyrimidin-5-yl)acetamide
CID 112524244
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide
CID 112522077
ethyl N-[1-[2-(3-aminoindazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527924
ethyl N-[1-[2-(3-amino-2-methylindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527158
2-[3-(2-aminoethyl)indol-1-yl]-N-ethyl-N-methylacetamide
CID 63156515
N-(3,5-dichlorophenyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide
CID 112525388
2-(dimethylamino)-1-[3-[2-(dimethylamino)ethyl]indol-1-yl]ethanone;hydrochloride
CID 166467543
N-[1-[2-(3-aminoindazol-1-yl)-2-oxoethyl]triazol-4-yl]cyclopropanecarboxamide
CID 112527934
2-[4-(dimethylcarbamoylamino)triazol-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 112524804

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea (CID 112528885) is 3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea is CN(C)C(=O)Nc1cn(CC(=O)n2cc(CCN)c3ccccc32)nn1.
What is the InChIKey of 3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea?
The InChIKey is AWLOVMITJFUHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-22(2)17(26)19-15-10-23(21-20-15)11-16(25)24-9-12(7-8-18)13-5-3-4-6-14(13)24/h3-6,9-10H,7-8,11,18H2,1-2H3,(H,19,26).
What are the key properties of 3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea?
3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea has a molecular weight of 355.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[3-(2-aminoethyl)indol-1-yl]-2-oxoethyl]triazol-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 112528885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).