2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile

C19H14ClN3 — CID 53243435

IUPAC2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile
SMILESCc1[nH]c2ccccc2c1C(c1cccc(Cl)c1)C(C#N)C#N
InChIInChI=1S/C19H14ClN3/c1-12-18(16-7-2-3-8-17(16)23-12)19(14(10-21)11-22)13-5-4-6-15(20)9-13/h2-9,14,19,23H,1H3
InChIKeyZUEJNYWAHNSBOI-UHFFFAOYSA-N
MW319.80 g/mol
LogP4.92
Rot. Bonds3

About 2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile

2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile (PubChem CID 53243435) has the molecular formula C19H14ClN3 and a molecular weight of 319.80 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile
PubChem CID53243435
Molecular FormulaC19H14ClN3
Molecular Weight319.80 g/mol
Exact Mass319.09
IUPAC Name2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile
SMILESCc1[nH]c2ccccc2c1C(c1cccc(Cl)c1)C(C#N)C#N
InChIInChI=1S/C19H14ClN3/c1-12-18(16-7-2-3-8-17(16)23-12)19(14(10-21)11-22)13-5-4-6-15(20)9-13/h2-9,14,19,23H,1H3
InChIKeyZUEJNYWAHNSBOI-UHFFFAOYSA-N
XLogP4.92
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile (CID 53243435) is 2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile is Cc1[nH]c2ccccc2c1C(c1cccc(Cl)c1)C(C#N)C#N.
What is the InChIKey of 2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile?
The InChIKey is ZUEJNYWAHNSBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3/c1-12-18(16-7-2-3-8-17(16)23-12)19(14(10-21)11-22)13-5-4-6-15(20)9-13/h2-9,14,19,23H,1H3.
What are the key properties of 2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile?
2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile has a molecular weight of 319.80 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile is sourced from PubChem (CID 53243435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).