2-[7-(propylaminomethyl)indol-1-yl]acetonitrile

C14H17N3 — CID 102914342

IUPAC2-[7-(propylaminomethyl)indol-1-yl]acetonitrile
SMILESCCCNCc1cccc2ccn(CC#N)c12
InChIInChI=1S/C14H17N3/c1-2-8-16-11-13-5-3-4-12-6-9-17(10-7-15)14(12)13/h3-6,9,16H,2,8,10-11H2,1H3
InChIKeyCNONGKRVEWVXAW-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.66
Rot. Bonds5

About 2-[7-(propylaminomethyl)indol-1-yl]acetonitrile

2-[7-(propylaminomethyl)indol-1-yl]acetonitrile (PubChem CID 102914342) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[7-(propylaminomethyl)indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(propylaminomethyl)indol-1-yl]acetonitrile
PubChem CID102914342
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-[7-(propylaminomethyl)indol-1-yl]acetonitrile
SMILESCCCNCc1cccc2ccn(CC#N)c12
InChIInChI=1S/C14H17N3/c1-2-8-16-11-13-5-3-4-12-6-9-17(10-7-15)14(12)13/h3-6,9,16H,2,8,10-11H2,1H3
InChIKeyCNONGKRVEWVXAW-UHFFFAOYSA-N
XLogP2.66
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(ethoxymethyl)indol-7-yl]methyl]propan-1-amine
CID 102914380
3-[7-(propylaminomethyl)indol-1-yl]propane-1,2-diol
CID 102914318
1-[7-(propylaminomethyl)indol-1-yl]propan-2-ol
CID 102914360
2-[2-[7-(propylaminomethyl)indol-1-yl]ethoxy]ethanol
CID 102914261
N-[[1-[2-(trifluoromethoxy)ethyl]indol-7-yl]methyl]propan-1-amine
CID 102914312
N-[[1-(pyridin-2-ylmethyl)indol-7-yl]methyl]propan-1-amine
CID 102914247
N-ethyl-3-[7-(propylaminomethyl)indol-1-yl]propanamide
CID 102914354
N-[[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]indol-7-yl]methyl]propan-1-amine
CID 102914308
N-cyclopropyl-2-[7-(propylaminomethyl)indol-1-yl]acetamide
CID 102914268
4-[7-(methylaminomethyl)indol-1-yl]butanenitrile
CID 102913981
N-[[1-(2-ethylsulfonylethyl)indol-7-yl]methyl]ethanamine
CID 102914060
N-[[1-(2-piperidin-1-ylethyl)indol-7-yl]methyl]ethanamine
CID 102914153

Frequently Asked Questions

What is the IUPAC name of 2-[7-(propylaminomethyl)indol-1-yl]acetonitrile?
The IUPAC name of 2-[7-(propylaminomethyl)indol-1-yl]acetonitrile (CID 102914342) is 2-[7-(propylaminomethyl)indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[7-(propylaminomethyl)indol-1-yl]acetonitrile?
The canonical SMILES for 2-[7-(propylaminomethyl)indol-1-yl]acetonitrile is CCCNCc1cccc2ccn(CC#N)c12.
What is the InChIKey of 2-[7-(propylaminomethyl)indol-1-yl]acetonitrile?
The InChIKey is CNONGKRVEWVXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-2-8-16-11-13-5-3-4-12-6-9-17(10-7-15)14(12)13/h3-6,9,16H,2,8,10-11H2,1H3.
What are the key properties of 2-[7-(propylaminomethyl)indol-1-yl]acetonitrile?
2-[7-(propylaminomethyl)indol-1-yl]acetonitrile has a molecular weight of 227.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(propylaminomethyl)indol-1-yl]acetonitrile is sourced from PubChem (CID 102914342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).