1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one

C28H23ClF2N4O — CID 123148006

IUPAC1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1ccc(Cc2cc(CNCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc1F
InChIInChI=1S/C28H23ClF2N4O/c29-24-16-34-27-13-26(31)21(12-23(24)27)15-32-14-19-6-7-33-22(10-19)9-18-4-5-20(25(30)11-18)17-35-8-2-1-3-28(35)36/h1-8,10-13,16,32,34H,9,14-15,17H2
InChIKeyUCAOPRGLCIQWRH-UHFFFAOYSA-N
MW504.97 g/mol
LogP5.59
Rot. Bonds8

About 1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one

1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one (PubChem CID 123148006) has the molecular formula C28H23ClF2N4O and a molecular weight of 504.97 g/mol. Its IUPAC name is 1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one
PubChem CID123148006
Molecular FormulaC28H23ClF2N4O
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC Name1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1ccc(Cc2cc(CNCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc1F
InChIInChI=1S/C28H23ClF2N4O/c29-24-16-34-27-13-26(31)21(12-23(24)27)15-32-14-19-6-7-33-22(10-19)9-18-4-5-20(25(30)11-18)17-35-8-2-1-3-28(35)36/h1-8,10-13,16,32,34H,9,14-15,17H2
InChIKeyUCAOPRGLCIQWRH-UHFFFAOYSA-N
XLogP5.59
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one (CID 123148006) is 1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one is O=c1ccccn1Cc1ccc(Cc2cc(CNCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc1F.
What is the InChIKey of 1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one?
The InChIKey is UCAOPRGLCIQWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N4O/c29-24-16-34-27-13-26(31)21(12-23(24)27)15-32-14-19-6-7-33-22(10-19)9-18-4-5-20(25(30)11-18)17-35-8-2-1-3-28(35)36/h1-8,10-13,16,32,34H,9,14-15,17H2.
What are the key properties of 1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one?
1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one has a molecular weight of 504.97 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-2-pyridinyl]methyl]-2-fluorophenyl]methyl]pyridin-2-one is sourced from PubChem (CID 123148006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).