2-(1H-indol-3-yl)ethyl-methylcyanamide

C12H13N3 — CID 117029366

IUPAC2-(1H-indol-3-yl)ethyl-methylcyanamide
SMILESCN(C#N)CCc1c[nH]c2ccccc12
InChIInChI=1S/C12H13N3/c1-15(9-13)7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3
InChIKeyQJKHVFIQORSBDY-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.12
Rot. Bonds3

About 2-(1H-indol-3-yl)ethyl-methylcyanamide

2-(1H-indol-3-yl)ethyl-methylcyanamide (PubChem CID 117029366) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)ethyl-methylcyanamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)ethyl-methylcyanamide
PubChem CID117029366
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-(1H-indol-3-yl)ethyl-methylcyanamide
SMILESCN(C#N)CCc1c[nH]c2ccccc12
InChIInChI=1S/C12H13N3/c1-15(9-13)7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3
InChIKeyQJKHVFIQORSBDY-UHFFFAOYSA-N
XLogP2.12
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[2-(1H-indol-3-yl)ethyl-methylamino]methanol
CID 115229481
N-(chloromethyl)-2-(1H-indol-3-yl)-N-methylethanamine
CID 115263517
3-cyano-N-[2-(1H-indol-3-yl)ethyl]-N-methylpropanamide
CID 115174014
2-(1H-indol-3-yl)-N,N-dimethoxyethanamine
CID 87617375
2-(1H-indol-3-ylmethyl)prop-2-enenitrile
CID 101351903
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
CID 156836279
CID 156836279
2-(1H-indol-3-yl)ethanamine;N-[2-(1H-indol-3-yl)ethyl]-N-propylpropan-1-amine
CID 155409418
2-(1H-indol-3-yl)-N,N-dimethylethanamine;2,2,4,4-tetramethylcyclobutane-1,3-diol
CID 175320113
2-[1H-indol-3-ylmethyl(methyl)amino]propanenitrile
CID 115130271
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 82087538

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)ethyl-methylcyanamide?
The IUPAC name of 2-(1H-indol-3-yl)ethyl-methylcyanamide (CID 117029366) is 2-(1H-indol-3-yl)ethyl-methylcyanamide.
What is the SMILES notation for 2-(1H-indol-3-yl)ethyl-methylcyanamide?
The canonical SMILES for 2-(1H-indol-3-yl)ethyl-methylcyanamide is CN(C#N)CCc1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)ethyl-methylcyanamide?
The InChIKey is QJKHVFIQORSBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-15(9-13)7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3.
What are the key properties of 2-(1H-indol-3-yl)ethyl-methylcyanamide?
2-(1H-indol-3-yl)ethyl-methylcyanamide has a molecular weight of 199.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)ethyl-methylcyanamide is sourced from PubChem (CID 117029366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).