4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile

C13H17N3 — CID 83212878

IUPAC4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile
SMILESCc1cc2c(cc1N)N(CCCC#N)CC2
InChIInChI=1S/C13H17N3/c1-10-8-11-4-7-16(6-3-2-5-14)13(11)9-12(10)15/h8-9H,2-4,6-7,15H2,1H3
InChIKeyWTCKXYJFSMGWSJ-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.24
Rot. Bonds3

About 4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile

4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile (PubChem CID 83212878) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile
PubChem CID83212878
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile
SMILESCc1cc2c(cc1N)N(CCCC#N)CC2
InChIInChI=1S/C13H17N3/c1-10-8-11-4-7-16(6-3-2-5-14)13(11)9-12(10)15/h8-9H,2-4,6-7,15H2,1H3
InChIKeyWTCKXYJFSMGWSJ-UHFFFAOYSA-N
XLogP2.24
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile?
The IUPAC name of 4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile (CID 83212878) is 4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile.
What is the SMILES notation for 4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile?
The canonical SMILES for 4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile is Cc1cc2c(cc1N)N(CCCC#N)CC2.
What is the InChIKey of 4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile?
The InChIKey is WTCKXYJFSMGWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-8-11-4-7-16(6-3-2-5-14)13(11)9-12(10)15/h8-9H,2-4,6-7,15H2,1H3.
What are the key properties of 4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile?
4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile has a molecular weight of 215.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-methyl-2,3-dihydroindol-1-yl)butanenitrile is sourced from PubChem (CID 83212878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).