1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride

C25H21Cl3N4O — CID 19104986

IUPAC1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
SMILESCl.Cl.O=C1N(c2ccc(Cl)cc2)c2ncccc2C1(Cc1ccncc1)Cc1ccncc1
InChIInChI=1S/C25H19ClN4O.2ClH/c26-20-3-5-21(6-4-20)30-23-22(2-1-11-29-23)25(24(30)31,16-18-7-12-27-13-8-18)17-19-9-14-28-15-10-19;;/h1-15H,16-17H2;2*1H
InChIKeyJAASIZMOZCIEOZ-UHFFFAOYSA-N
MW499.83 g/mol
LogP5.77
Rot. Bonds5

About 1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride

1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride (PubChem CID 19104986) has the molecular formula C25H21Cl3N4O and a molecular weight of 499.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
PubChem CID19104986
Molecular FormulaC25H21Cl3N4O
Molecular Weight499.83 g/mol
Exact Mass498.08
IUPAC Name1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
SMILESCl.Cl.O=C1N(c2ccc(Cl)cc2)c2ncccc2C1(Cc1ccncc1)Cc1ccncc1
InChIInChI=1S/C25H19ClN4O.2ClH/c26-20-3-5-21(6-4-20)30-23-22(2-1-11-29-23)25(24(30)31,16-18-7-12-27-13-8-18)17-19-9-14-28-15-10-19;;/h1-15H,16-17H2;2*1H
InChIKeyJAASIZMOZCIEOZ-UHFFFAOYSA-N
XLogP5.77
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.83
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride (CID 19104986) is 1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride is Cl.Cl.O=C1N(c2ccc(Cl)cc2)c2ncccc2C1(Cc1ccncc1)Cc1ccncc1.
What is the InChIKey of 1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride?
The InChIKey is JAASIZMOZCIEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O.2ClH/c26-20-3-5-21(6-4-20)30-23-22(2-1-11-29-23)25(24(30)31,16-18-7-12-27-13-8-18)17-19-9-14-28-15-10-19;;/h1-15H,16-17H2;2*1H.
What are the key properties of 1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride?
1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride has a molecular weight of 499.83 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride is sourced from PubChem (CID 19104986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).