7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride

C27H28ClN3O — CID 19438953

IUPAC7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride
SMILESCl.N#CCCCCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H27N3O.ClH/c28-18-10-3-1-2-9-17-27(21-22-15-19-29-20-16-22)24-13-7-8-14-25(24)30(26(27)31)23-11-5-4-6-12-23;/h4-8,11-16,19-20H,1-3,9-10,17,21H2;1H
InChIKeyHKZCOJILCKAAQW-UHFFFAOYSA-N
MW445.99 g/mol
LogP6.53
Rot. Bonds9

About 7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride

7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride (PubChem CID 19438953) has the molecular formula C27H28ClN3O and a molecular weight of 445.99 g/mol. Its IUPAC name is 7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride.

Molecular Properties

Compound Name7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride
PubChem CID19438953
Molecular FormulaC27H28ClN3O
Molecular Weight445.99 g/mol
Exact Mass445.19
IUPAC Name7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride
SMILESCl.N#CCCCCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H27N3O.ClH/c28-18-10-3-1-2-9-17-27(21-22-15-19-29-20-16-22)24-13-7-8-14-25(24)30(26(27)31)23-11-5-4-6-12-23;/h4-8,11-16,19-20H,1-3,9-10,17,21H2;1H
InChIKeyHKZCOJILCKAAQW-UHFFFAOYSA-N
XLogP6.53
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 56.53
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 7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride?
The IUPAC name of 7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride (CID 19438953) is 7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride.
What is the SMILES notation for 7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride?
The canonical SMILES for 7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride is Cl.N#CCCCCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride?
The InChIKey is HKZCOJILCKAAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O.ClH/c28-18-10-3-1-2-9-17-27(21-22-15-19-29-20-16-22)24-13-7-8-14-25(24)30(26(27)31)23-11-5-4-6-12-23;/h4-8,11-16,19-20H,1-3,9-10,17,21H2;1H.
What are the key properties of 7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride?
7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride has a molecular weight of 445.99 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]heptanenitrile;hydrochloride is sourced from PubChem (CID 19438953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).