6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride

C26H26ClN3O — CID 19438950

IUPAC6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride
SMILESCl.N#CCCCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H25N3O.ClH/c27-17-9-2-1-8-16-26(20-21-14-18-28-19-15-21)23-12-6-7-13-24(23)29(25(26)30)22-10-4-3-5-11-22;/h3-7,10-15,18-19H,1-2,8-9,16,20H2;1H
InChIKeyDOMZLKKAIHQTOX-UHFFFAOYSA-N
MW431.97 g/mol
LogP6.14
Rot. Bonds8

About 6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride

6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride (PubChem CID 19438950) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride.

Molecular Properties

Compound Name6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride
PubChem CID19438950
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride
SMILESCl.N#CCCCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H25N3O.ClH/c27-17-9-2-1-8-16-26(20-21-14-18-28-19-15-21)23-12-6-7-13-24(23)29(25(26)30)22-10-4-3-5-11-22;/h3-7,10-15,18-19H,1-2,8-9,16,20H2;1H
InChIKeyDOMZLKKAIHQTOX-UHFFFAOYSA-N
XLogP6.14
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 56.14
H-Bond Donors ≤ 50
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 6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride?
The IUPAC name of 6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride (CID 19438950) is 6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride.
What is the SMILES notation for 6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride?
The canonical SMILES for 6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride is Cl.N#CCCCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride?
The InChIKey is DOMZLKKAIHQTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O.ClH/c27-17-9-2-1-8-16-26(20-21-14-18-28-19-15-21)23-12-6-7-13-24(23)29(25(26)30)22-10-4-3-5-11-22;/h3-7,10-15,18-19H,1-2,8-9,16,20H2;1H.
What are the key properties of 6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride?
6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride has a molecular weight of 431.97 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]hexanenitrile;hydrochloride is sourced from PubChem (CID 19438950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).