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

C59H42F2N8O5 — CID 123477386

IUPAC[2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate
SMILESCc1cc(Cn2nc(-c3c(C)n(CC(=O)OC(=O)Cn4c(C)c(-c5nn(Cc6ccc7ccccc7n6)c(=O)c6ccccc56)c5cc(F)ccc54)c4ccc(F)cc34)c3ccccc3c2=O)c2ccccc2n1
InChIInChI=1S/C59H42F2N8O5/c1-33-26-37(41-13-9-11-19-49(41)62-33)29-68-58(72)44-16-7-5-14-42(44)56(64-68)54-34(2)66(50-24-21-38(60)27-46(50)54)31-52(70)74-53(71)32-67-35(3)55(47-28-39(61)22-25-51(47)67)57-43-15-6-8-17-45(43)59(73)69(65-57)30-40-23-20-36-12-4-10-18-48(36)63-40/h4-28H,29-32H2,1-3H3
InChIKeyBPRUDHUYFZUODC-UHFFFAOYSA-N
MW981.03 g/mol
LogP10.52
Rot. Bonds10

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

[2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate (PubChem CID 123477386) has the molecular formula C59H42F2N8O5 and a molecular weight of 981.03 g/mol. Its IUPAC name is [2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate.

Molecular Properties

Compound Name[2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate
PubChem CID123477386
Molecular FormulaC59H42F2N8O5
Molecular Weight981.03 g/mol
Exact Mass980.32
IUPAC Name[2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate
SMILESCc1cc(Cn2nc(-c3c(C)n(CC(=O)OC(=O)Cn4c(C)c(-c5nn(Cc6ccc7ccccc7n6)c(=O)c6ccccc56)c5cc(F)ccc54)c4ccc(F)cc34)c3ccccc3c2=O)c2ccccc2n1
InChIInChI=1S/C59H42F2N8O5/c1-33-26-37(41-13-9-11-19-49(41)62-33)29-68-58(72)44-16-7-5-14-42(44)56(64-68)54-34(2)66(50-24-21-38(60)27-46(50)54)31-52(70)74-53(71)32-67-35(3)55(47-28-39(61)22-25-51(47)67)57-43-15-6-8-17-45(43)59(73)69(65-57)30-40-23-20-36-12-4-10-18-48(36)63-40/h4-28H,29-32H2,1-3H3
InChIKeyBPRUDHUYFZUODC-UHFFFAOYSA-N
XLogP10.52
TPSA148.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.03
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-Benzyl-4-oxophthalazin-1-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
CID 57505325
2-Benzyl-4-(2-methyl-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-1H-indol-3-yl)phthalazin-1(2H)-one
CID 52919547
10-(3-Morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid
CID 24949234
2-[3-[3-[(2,3-Difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 52918677
2-[5-Fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 52918798
2-[5-Fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid
CID 52919794
2-[3-[3-[(2,5-Difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 52919795
2-[3-[3-[(2,4-Difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 52919797
2-[5-Fluoro-3-[3-[(2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 57505116
2-[3-[3-[(2,6-Difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 57505119
2-[5-Fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetic acid
CID 57505121
2-[5-Fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetic acid
CID 57505122

Frequently Asked Questions

What is the IUPAC name of [2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate?
The IUPAC name of [2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate (CID 123477386) is [2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate.
What is the SMILES notation for [2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate?
The canonical SMILES for [2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate is Cc1cc(Cn2nc(-c3c(C)n(CC(=O)OC(=O)Cn4c(C)c(-c5nn(Cc6ccc7ccccc7n6)c(=O)c6ccccc56)c5cc(F)ccc54)c4ccc(F)cc34)c3ccccc3c2=O)c2ccccc2n1.
What is the InChIKey of [2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate?
The InChIKey is BPRUDHUYFZUODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42F2N8O5/c1-33-26-37(41-13-9-11-19-49(41)62-33)29-68-58(72)44-16-7-5-14-42(44)56(64-68)54-34(2)66(50-24-21-38(60)27-46(50)54)31-52(70)74-53(71)32-67-35(3)55(47-28-39(61)22-25-51(47)67)57-43-15-6-8-17-45(43)59(73)69(65-57)30-40-23-20-36-12-4-10-18-48(36)63-40/h4-28H,29-32H2,1-3H3.
What are the key properties of [2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate?
[2-[5-fluoro-2-methyl-3-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate has a molecular weight of 981.03 g/mol, XLogP of 10.52, 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-[3-[(2-methylquinolin-4-yl)methyl]-4-oxophthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(quinolin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate is sourced from PubChem (CID 123477386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).