1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate

C26H23ClN3O2- — CID 45114239

IUPAC1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate
SMILESO.O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1.[Cl-]
InChIInChI=1S/C26H21N3O.ClH.H2O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22;;/h1-17H,18-19H2;1H;1H2/p-1
InChIKeyKGPYUCWNMNJORZ-UHFFFAOYSA-M
MW444.94 g/mol
LogP1.06
Rot. Bonds5

About 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate

1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate (PubChem CID 45114239) has the molecular formula C26H23ClN3O2- and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate.

Molecular Properties

Compound Name1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate
PubChem CID45114239
Molecular FormulaC26H23ClN3O2-
Molecular Weight444.94 g/mol
Exact Mass444.15
IUPAC Name1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate
SMILESO.O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1.[Cl-]
InChIInChI=1S/C26H21N3O.ClH.H2O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22;;/h1-17H,18-19H2;1H;1H2/p-1
InChIKeyKGPYUCWNMNJORZ-UHFFFAOYSA-M
XLogP1.06
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate?
The IUPAC name of 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate (CID 45114239) is 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate.
What is the SMILES notation for 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate?
The canonical SMILES for 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate is O.O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1.[Cl-].
What is the InChIKey of 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate?
The InChIKey is KGPYUCWNMNJORZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N3O.ClH.H2O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22;;/h1-17H,18-19H2;1H;1H2/p-1.
What are the key properties of 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate?
1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate has a molecular weight of 444.94 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate is sourced from PubChem (CID 45114239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).