[2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate

C50H36F2N8O5 — CID 123427107

IUPAC[2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate
SMILESCc1c(-c2nn(Cc3cccnc3)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(-c2nn(Cc3ccccn3)c(=O)c3ccccc23)c2cc(F)ccc21
InChIInChI=1S/C50H36F2N8O5/c1-29-45(47-35-12-3-5-14-37(35)49(63)59(55-47)25-31-10-9-20-53-24-31)39-22-32(51)16-18-41(39)57(29)27-43(61)65-44(62)28-58-30(2)46(40-23-33(52)17-19-42(40)58)48-36-13-4-6-15-38(36)50(64)60(56-48)26-34-11-7-8-21-54-34/h3-24H,25-28H2,1-2H3
InChIKeyZTTJNBSASBCXGY-UHFFFAOYSA-N
MW866.89 g/mol
LogP7.90
Rot. Bonds10

About [2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate

[2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate (PubChem CID 123427107) has the molecular formula C50H36F2N8O5 and a molecular weight of 866.89 g/mol. Its IUPAC name is [2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate.

Molecular Properties

Compound Name[2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate
PubChem CID123427107
Molecular FormulaC50H36F2N8O5
Molecular Weight866.89 g/mol
Exact Mass866.28
IUPAC Name[2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate
SMILESCc1c(-c2nn(Cc3cccnc3)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(-c2nn(Cc3ccccn3)c(=O)c3ccccc23)c2cc(F)ccc21
InChIInChI=1S/C50H36F2N8O5/c1-29-45(47-35-12-3-5-14-37(35)49(63)59(55-47)25-31-10-9-20-53-24-31)39-22-32(51)16-18-41(39)57(29)27-43(61)65-44(62)28-58-30(2)46(40-23-33(52)17-19-42(40)58)48-36-13-4-6-15-38(36)50(64)60(56-48)26-34-11-7-8-21-54-34/h3-24H,25-28H2,1-2H3
InChIKeyZTTJNBSASBCXGY-UHFFFAOYSA-N
XLogP7.90
TPSA148.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.89
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate
CID 67150691
[2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate
CID 123466956
methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
CID 67150862
2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 52919674
tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67150932
methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-2-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
CID 67150745
2-[5-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid
CID 52919793
2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 52918675
4-phenyl-2-(pyridin-3-ylmethyl)phthalazin-1-one
CID 166185401
4-chloro-6-fluoro-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carboxylic acid
CID 141191905
methyl 2-[3-(1-benzyl-6-oxo-3-pyridinyl)-5-fluoro-2-methylindol-1-yl]acetate
CID 67150992
pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
CID 87044291

Frequently Asked Questions

What is the IUPAC name of [2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate?
The IUPAC name of [2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate (CID 123427107) is [2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate.
What is the SMILES notation for [2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate?
The canonical SMILES for [2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate is Cc1c(-c2nn(Cc3cccnc3)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(-c2nn(Cc3ccccn3)c(=O)c3ccccc23)c2cc(F)ccc21.
What is the InChIKey of [2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate?
The InChIKey is ZTTJNBSASBCXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36F2N8O5/c1-29-45(47-35-12-3-5-14-37(35)49(63)59(55-47)25-31-10-9-20-53-24-31)39-22-32(51)16-18-41(39)57(29)27-43(61)65-44(62)28-58-30(2)46(40-23-33(52)17-19-42(40)58)48-36-13-4-6-15-38(36)50(64)60(56-48)26-34-11-7-8-21-54-34/h3-24H,25-28H2,1-2H3.
What are the key properties of [2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate?
[2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate has a molecular weight of 866.89 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate is sourced from PubChem (CID 123427107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).