1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile

C15H17ClN2O — CID 86273439

IUPAC1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
SMILESCC(=O)Cc1cc(C#N)c2c(c1)CCN2CCCCl
InChIInChI=1S/C15H17ClN2O/c1-11(19)7-12-8-13-3-6-18(5-2-4-16)15(13)14(9-12)10-17/h8-9H,2-7H2,1H3
InChIKeyJCXHLXMCXLNJSS-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.68
Rot. Bonds5

About 1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile

1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile (PubChem CID 86273439) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
PubChem CID86273439
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
SMILESCC(=O)Cc1cc(C#N)c2c(c1)CCN2CCCCl
InChIInChI=1S/C15H17ClN2O/c1-11(19)7-12-8-13-3-6-18(5-2-4-16)15(13)14(9-12)10-17/h8-9H,2-7H2,1H3
InChIKeyJCXHLXMCXLNJSS-UHFFFAOYSA-N
XLogP2.68
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile (CID 86273439) is 1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile is CC(=O)Cc1cc(C#N)c2c(c1)CCN2CCCCl.
What is the InChIKey of 1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile?
The InChIKey is JCXHLXMCXLNJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-11(19)7-12-8-13-3-6-18(5-2-4-16)15(13)14(9-12)10-17/h8-9H,2-7H2,1H3.
What are the key properties of 1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile?
1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile has a molecular weight of 276.77 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 86273439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).