3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione

C52H53FN6O5 — CID 167478379

IUPAC3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCc1c(-c2ccc(F)cc2)n(Cc2ccc(OCCCCN3CCN(C(=O)COc4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)cc2)c2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C52H53FN6O5/c1-35-44-32-38(31-36-9-4-3-5-10-36)15-23-45(44)59(50(35)39-16-18-40(53)19-17-39)33-37-13-20-41(21-14-37)63-30-7-6-25-57-26-28-58(29-27-57)48(61)34-64-46-12-8-11-42-49(55-56(2)51(42)46)43-22-24-47(60)54-52(43)62/h3-5,8-21,23,32,43H,6-7,22,24-31,33-34H2,1-2H3,(H,54,60,62)
InChIKeyFWHCLZKSOXYBQS-UHFFFAOYSA-N
MW861.03 g/mol
LogP8.18
Rot. Bonds15

About 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 167478379) has the molecular formula C52H53FN6O5 and a molecular weight of 861.03 g/mol. Its IUPAC name is 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID167478379
Molecular FormulaC52H53FN6O5
Molecular Weight861.03 g/mol
Exact Mass860.41
IUPAC Name3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCc1c(-c2ccc(F)cc2)n(Cc2ccc(OCCCCN3CCN(C(=O)COc4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)cc2)c2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C52H53FN6O5/c1-35-44-32-38(31-36-9-4-3-5-10-36)15-23-45(44)59(50(35)39-16-18-40(53)19-17-39)33-37-13-20-41(21-14-37)63-30-7-6-25-57-26-28-58(29-27-57)48(61)34-64-46-12-8-11-42-49(55-56(2)51(42)46)43-22-24-47(60)54-52(43)62/h3-5,8-21,23,32,43H,6-7,22,24-31,33-34H2,1-2H3,(H,54,60,62)
InChIKeyFWHCLZKSOXYBQS-UHFFFAOYSA-N
XLogP8.18
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.03
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione
CID 167478832
3-[1-methyl-7-[2-[4-[4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione
CID 167478632
3-[6-[2-[4-[[1-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 167478766
1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone
CID 70808877
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole;(Z)-but-2-enedioic acid
CID 71502610
1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane
CID 167478994
3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione
CID 170321837
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
benzene;3-[1-methyl-6-[1-(2-phenoxyethyl)piperidin-4-yl]oxyindazol-3-yl]piperidine-2,6-dione;1,2,3,4-tetrahydronaphthalene
CID 167478456
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole
CID 90967728
2-(2,6-dioxopiperidin-3-yl)-4-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]isoindole-1,3-dione
CID 164625401

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 167478379) is 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione is Cc1c(-c2ccc(F)cc2)n(Cc2ccc(OCCCCN3CCN(C(=O)COc4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)cc2)c2ccc(Cc3ccccc3)cc12.
What is the InChIKey of 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is FWHCLZKSOXYBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53FN6O5/c1-35-44-32-38(31-36-9-4-3-5-10-36)15-23-45(44)59(50(35)39-16-18-40(53)19-17-39)33-37-13-20-41(21-14-37)63-30-7-6-25-57-26-28-58(29-27-57)48(61)34-64-46-12-8-11-42-49(55-56(2)51(42)46)43-22-24-47(60)54-52(43)62/h3-5,8-21,23,32,43H,6-7,22,24-31,33-34H2,1-2H3,(H,54,60,62).
What are the key properties of 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 861.03 g/mol, XLogP of 8.18, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 167478379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).