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

C29H24ClFN4O — CID 118220587

IUPAC1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one
SMILESC=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C29H24ClFN4O/c1-19(33-16-23-14-25-26(30)17-34-28(25)15-27(23)31)22-9-10-32-24(13-22)12-20-5-7-21(8-6-20)18-35-11-3-2-4-29(35)36/h2-11,13-15,17,33-34H,1,12,16,18H2
InChIKeyPTVKXZZSKILVTP-UHFFFAOYSA-N
MW498.99 g/mol
LogP5.92
Rot. Bonds8

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

1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 118220587) has the molecular formula C29H24ClFN4O and a molecular weight of 498.99 g/mol. Its IUPAC name is 1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one
PubChem CID118220587
Molecular FormulaC29H24ClFN4O
Molecular Weight498.99 g/mol
Exact Mass498.16
IUPAC Name1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one
SMILESC=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C29H24ClFN4O/c1-19(33-16-23-14-25-26(30)17-34-28(25)15-27(23)31)22-9-10-32-24(13-22)12-20-5-7-21(8-6-20)18-35-11-3-2-4-29(35)36/h2-11,13-15,17,33-34H,1,12,16,18H2
InChIKeyPTVKXZZSKILVTP-UHFFFAOYSA-N
XLogP5.92
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one (CID 118220587) is 1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one is C=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc(Cn3ccccc3=O)cc2)c1.
What is the InChIKey of 1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is PTVKXZZSKILVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O/c1-19(33-16-23-14-25-26(30)17-34-28(25)15-27(23)31)22-9-10-32-24(13-22)12-20-5-7-21(8-6-20)18-35-11-3-2-4-29(35)36/h2-11,13-15,17,33-34H,1,12,16,18H2.
What are the key properties of 1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one?
1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 498.99 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 118220587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).