2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile

C13H15N3O — CID 19837019

IUPAC2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile
SMILESCOc1ccc2c(CCNCC#N)c[nH]c2c1
InChIInChI=1S/C13H15N3O/c1-17-11-2-3-12-10(4-6-15-7-5-14)9-16-13(12)8-11/h2-3,8-9,15-16H,4,6-7H2,1H3
InChIKeyHJQPVLAHVXSCFV-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.83
Rot. Bonds5

About 2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile

2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile (PubChem CID 19837019) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile
PubChem CID19837019
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile
SMILESCOc1ccc2c(CCNCC#N)c[nH]c2c1
InChIInChI=1S/C13H15N3O/c1-17-11-2-3-12-10(4-6-15-7-5-14)9-16-13(12)8-11/h2-3,8-9,15-16H,4,6-7H2,1H3
InChIKeyHJQPVLAHVXSCFV-UHFFFAOYSA-N
XLogP1.83
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methoxy-1H-indol-3-yl)propanenitrile
CID 82491461
N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine
CID 17053018
N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 17053017
6-methoxy-3-(3-methylpentyl)-1H-indole
CID 156642145
4-(6-methoxy-1H-indol-3-yl)butane-2,2-diamine
CID 19837016
1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine
CID 143202760
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3,5-dimethylbenzamide
CID 4887560
6-methoxy-3-(2-nitroethyl)-1H-indole
CID 71331242
4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
CID 24850006
6-methoxy-1H-indole-3-carbonitrile
CID 53401197
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 699102
1,1,2,2-tetradeuterio-2-(difluoromethoxy)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamine
CID 176862197

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile?
The IUPAC name of 2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile (CID 19837019) is 2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile.
What is the SMILES notation for 2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile?
The canonical SMILES for 2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile is COc1ccc2c(CCNCC#N)c[nH]c2c1.
What is the InChIKey of 2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile?
The InChIKey is HJQPVLAHVXSCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-17-11-2-3-12-10(4-6-15-7-5-14)9-16-13(12)8-11/h2-3,8-9,15-16H,4,6-7H2,1H3.
What are the key properties of 2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile?
2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile is sourced from PubChem (CID 19837019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).