4-[7-(methylaminomethyl)indol-1-yl]butanenitrile

C14H17N3 — CID 102913981

IUPAC4-[7-(methylaminomethyl)indol-1-yl]butanenitrile
SMILESCNCc1cccc2ccn(CCCC#N)c12
InChIInChI=1S/C14H17N3/c1-16-11-13-6-4-5-12-7-10-17(14(12)13)9-3-2-8-15/h4-7,10,16H,2-3,9,11H2,1H3
InChIKeyYOKLQZNTVMVWHK-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.66
Rot. Bonds5

About 4-[7-(methylaminomethyl)indol-1-yl]butanenitrile

4-[7-(methylaminomethyl)indol-1-yl]butanenitrile (PubChem CID 102913981) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-[7-(methylaminomethyl)indol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[7-(methylaminomethyl)indol-1-yl]butanenitrile
PubChem CID102913981
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name4-[7-(methylaminomethyl)indol-1-yl]butanenitrile
SMILESCNCc1cccc2ccn(CCCC#N)c12
InChIInChI=1S/C14H17N3/c1-16-11-13-6-4-5-12-7-10-17(14(12)13)9-3-2-8-15/h4-7,10,16H,2-3,9,11H2,1H3
InChIKeyYOKLQZNTVMVWHK-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

5-[7-(methylaminomethyl)indol-1-yl]pentan-1-ol
CID 102913749
4-[7-(2-aminobutyl)indol-1-yl]butanenitrile
CID 102917322
4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile
CID 66400963
2,2-dimethyl-4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanenitrile
CID 102914573
2-methyl-3-[7-(methylaminomethyl)indol-1-yl]propanamide
CID 102913928
[1-(4-methylpentyl)indol-7-yl]methanamine
CID 83169213
2-[7-(propylaminomethyl)indol-1-yl]acetonitrile
CID 102914342
5-[7-(ethylaminomethyl)indol-1-yl]pentan-1-ol
CID 102914086
7-ethyl-1-(3-methylsulfanylpropyl)indole
CID 116618726
5-[7-(aminomethyl)indol-1-yl]-2,2-dimethylpentanenitrile
CID 102913556
methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate
CID 102914556
4-(7-ethylindol-1-yl)-N-propan-2-ylbutan-1-amine
CID 62563359

Frequently Asked Questions

What is the IUPAC name of 4-[7-(methylaminomethyl)indol-1-yl]butanenitrile?
The IUPAC name of 4-[7-(methylaminomethyl)indol-1-yl]butanenitrile (CID 102913981) is 4-[7-(methylaminomethyl)indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[7-(methylaminomethyl)indol-1-yl]butanenitrile?
The canonical SMILES for 4-[7-(methylaminomethyl)indol-1-yl]butanenitrile is CNCc1cccc2ccn(CCCC#N)c12.
What is the InChIKey of 4-[7-(methylaminomethyl)indol-1-yl]butanenitrile?
The InChIKey is YOKLQZNTVMVWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-16-11-13-6-4-5-12-7-10-17(14(12)13)9-3-2-8-15/h4-7,10,16H,2-3,9,11H2,1H3.
What are the key properties of 4-[7-(methylaminomethyl)indol-1-yl]butanenitrile?
4-[7-(methylaminomethyl)indol-1-yl]butanenitrile 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 4-[7-(methylaminomethyl)indol-1-yl]butanenitrile is sourced from PubChem (CID 102913981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).