3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea

C13H14N4O — CID 70396619

IUPAC3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc2[nH]cc(CC#N)c2c1
InChIInChI=1S/C13H14N4O/c1-17(2)13(18)16-10-3-4-12-11(7-10)9(5-6-14)8-15-12/h3-4,7-8,15H,5H2,1-2H3,(H,16,18)
InChIKeyUYMVWOCLPZVUGX-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.33
Rot. Bonds2

About 3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea

3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea (PubChem CID 70396619) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea
PubChem CID70396619
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc2[nH]cc(CC#N)c2c1
InChIInChI=1S/C13H14N4O/c1-17(2)13(18)16-10-3-4-12-11(7-10)9(5-6-14)8-15-12/h3-4,7-8,15H,5H2,1-2H3,(H,16,18)
InChIKeyUYMVWOCLPZVUGX-UHFFFAOYSA-N
XLogP2.33
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(cyanomethyl)-1H-indol-5-yl]acetamide
CID 12803112
[3-(cyanomethyl)-1H-indol-5-yl]thiourea
CID 12803108
2-(5-acetyl-1H-indol-3-yl)acetonitrile
CID 119094542
ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate
CID 166366025
tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14391167
ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate
CID 131715970
4-cyano-N-[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-5-yl]benzamide
CID 92761200
2-[3-[(dimethylamino)methyl]-1H-indol-5-yl]acetonitrile
CID 170886401
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiourea
CID 19040763
N-[2-[5-(carbamoylamino)-1H-indol-3-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 14391162
1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide
CID 67906300
methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate
CID 129128632

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea?
The IUPAC name of 3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea (CID 70396619) is 3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc2[nH]cc(CC#N)c2c1.
What is the InChIKey of 3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea?
The InChIKey is UYMVWOCLPZVUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-17(2)13(18)16-10-3-4-12-11(7-10)9(5-6-14)8-15-12/h3-4,7-8,15H,5H2,1-2H3,(H,16,18).
What are the key properties of 3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea?
3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea has a molecular weight of 242.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea is sourced from PubChem (CID 70396619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).