1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea

C13H14N4O — CID 108864863

IUPAC1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
SMILESN#CCNC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C13H14N4O/c14-6-8-16-13(18)15-7-5-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,17H,5,7-8H2,(H2,15,16,18)
InChIKeyIULKGIDZWHWEHB-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.53
Rot. Bonds4

About 1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea

1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea (PubChem CID 108864863) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
PubChem CID108864863
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
SMILESN#CCNC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C13H14N4O/c14-6-8-16-13(18)15-7-5-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,17H,5,7-8H2,(H2,15,16,18)
InChIKeyIULKGIDZWHWEHB-UHFFFAOYSA-N
XLogP1.53
TPSA80.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-3-(methoxymethyl)urea
CID 110675938
1-(2-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 110894130
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 2238398
1-(3-hydroxy-4-methylpentyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 111503815
3-bromo-2-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 100943042
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
1-[2-(2,4-dichlorophenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108989626
3-(2-cyanophenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-ynamide
CID 68945617
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-ynamide
CID 134217339
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea?
The IUPAC name of 1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea (CID 108864863) is 1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea?
The canonical SMILES for 1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea is N#CCNC(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea?
The InChIKey is IULKGIDZWHWEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-6-8-16-13(18)15-7-5-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,17H,5,7-8H2,(H2,15,16,18).
What are the key properties of 1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea?
1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea has a molecular weight of 242.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 108864863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).