2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide

C56H61Cl2F3N8O6 — CID 87726961

IUPAC2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide
SMILESCC1CN(C(=O)c2c(CN3CCC(c4c(F)cccc4Cl)CC3)c3ccccc3n2C(C(N)=O)C(C(N)=O)n2c(C(=O)N3CCOCC3)c(CN3CCC(c4c(F)cccc4Cl)CC3)c3cc(F)ccc32)CC(C)O1
InChIInChI=1S/C56H61Cl2F3N8O6/c1-32-28-67(29-33(2)75-32)56(73)49-39(30-64-19-15-34(16-20-64)47-41(57)8-5-10-43(47)60)37-7-3-4-12-45(37)68(49)51(53(62)70)52(54(63)71)69-46-14-13-36(59)27-38(46)40(50(69)55(72)66-23-25-74-26-24-66)31-65-21-17-35(18-22-65)48-42(58)9-6-11-44(48)61/h3-14,27,32-35,51-52H,15-26,28-31H2,1-2H3,(H2,62,70)(H2,63,71)
InChIKeyLHPGHYSCTQAWIY-UHFFFAOYSA-N
MW1070.05 g/mol
LogP8.55
Rot. Bonds13

About 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide

2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide (PubChem CID 87726961) has the molecular formula C56H61Cl2F3N8O6 and a molecular weight of 1070.05 g/mol. Its IUPAC name is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide.

Molecular Properties

Compound Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide
PubChem CID87726961
Molecular FormulaC56H61Cl2F3N8O6
Molecular Weight1070.05 g/mol
Exact Mass1068.40
IUPAC Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide
SMILESCC1CN(C(=O)c2c(CN3CCC(c4c(F)cccc4Cl)CC3)c3ccccc3n2C(C(N)=O)C(C(N)=O)n2c(C(=O)N3CCOCC3)c(CN3CCC(c4c(F)cccc4Cl)CC3)c3cc(F)ccc32)CC(C)O1
InChIInChI=1S/C56H61Cl2F3N8O6/c1-32-28-67(29-33(2)75-32)56(73)49-39(30-64-19-15-34(16-20-64)47-41(57)8-5-10-43(47)60)37-7-3-4-12-45(37)68(49)51(53(62)70)52(54(63)71)69-46-14-13-36(59)27-38(46)40(50(69)55(72)66-23-25-74-26-24-66)31-65-21-17-35(18-22-65)48-42(58)9-6-11-44(48)61/h3-14,27,32-35,51-52H,15-26,28-31H2,1-2H3,(H2,62,70)(H2,63,71)
InChIKeyLHPGHYSCTQAWIY-UHFFFAOYSA-N
XLogP8.55
TPSA161.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.05
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide?
The IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide (CID 87726961) is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide.
What is the SMILES notation for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide?
The canonical SMILES for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide is CC1CN(C(=O)c2c(CN3CCC(c4c(F)cccc4Cl)CC3)c3ccccc3n2C(C(N)=O)C(C(N)=O)n2c(C(=O)N3CCOCC3)c(CN3CCC(c4c(F)cccc4Cl)CC3)c3cc(F)ccc32)CC(C)O1.
What is the InChIKey of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide?
The InChIKey is LHPGHYSCTQAWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61Cl2F3N8O6/c1-32-28-67(29-33(2)75-32)56(73)49-39(30-64-19-15-34(16-20-64)47-41(57)8-5-10-43(47)60)37-7-3-4-12-45(37)68(49)51(53(62)70)52(54(63)71)69-46-14-13-36(59)27-38(46)40(50(69)55(72)66-23-25-74-26-24-66)31-65-21-17-35(18-22-65)48-42(58)9-6-11-44(48)61/h3-14,27,32-35,51-52H,15-26,28-31H2,1-2H3,(H2,62,70)(H2,63,71).
What are the key properties of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide?
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide has a molecular weight of 1070.05 g/mol, XLogP of 8.55, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(2,6-dimethylmorpholine-4-carbonyl)indol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-(morpholine-4-carbonyl)indol-1-yl]butanediamide is sourced from PubChem (CID 87726961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).