2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile

C18H25N3 — CID 66410175

IUPAC2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile
SMILESCCCNCc1cn(CCC(C)(C)C#N)c2ccccc12
InChIInChI=1S/C18H25N3/c1-4-10-20-12-15-13-21(11-9-18(2,3)14-19)17-8-6-5-7-16(15)17/h5-8,13,20H,4,9-12H2,1-3H3
InChIKeyKTARXYNVBYIXDV-UHFFFAOYSA-N
MW283.42 g/mol
LogP4.08
Rot. Bonds7

About 2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile

2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile (PubChem CID 66410175) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile
PubChem CID66410175
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile
SMILESCCCNCc1cn(CCC(C)(C)C#N)c2ccccc12
InChIInChI=1S/C18H25N3/c1-4-10-20-12-15-13-21(11-9-18(2,3)14-19)17-8-6-5-7-16(15)17/h5-8,13,20H,4,9-12H2,1-3H3
InChIKeyKTARXYNVBYIXDV-UHFFFAOYSA-N
XLogP4.08
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile (CID 66410175) is 2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile is CCCNCc1cn(CCC(C)(C)C#N)c2ccccc12.
What is the InChIKey of 2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile?
The InChIKey is KTARXYNVBYIXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-4-10-20-12-15-13-21(11-9-18(2,3)14-19)17-8-6-5-7-16(15)17/h5-8,13,20H,4,9-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile?
2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile has a molecular weight of 283.42 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[3-(propylaminomethyl)indol-1-yl]butanenitrile is sourced from PubChem (CID 66410175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).