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]-2-(piperidine-1-carbonyl)indol-1-yl]butanediamide

C57H64Cl2F2N8O5 — CID 87726360

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]-2-(piperidine-1-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)N3CCCCC3)c(CN3CCC(c4c(F)cccc4Cl)CC3)c3ccccc32)CC(C)O1
InChIInChI=1S/C57H64Cl2F2N8O5/c1-34-30-67(31-35(2)74-34)57(73)51-41(33-65-28-22-37(23-29-65)49-43(59)15-11-17-45(49)61)39-13-5-7-19-47(39)69(51)53(55(63)71)52(54(62)70)68-46-18-6-4-12-38(46)40(50(68)56(72)66-24-8-3-9-25-66)32-64-26-20-36(21-27-64)48-42(58)14-10-16-44(48)60/h4-7,10-19,34-37,52-53H,3,8-9,20-33H2,1-2H3,(H2,62,70)(H2,63,71)
InChIKeyAXYZJVMBHQHPBZ-UHFFFAOYSA-N
MW1050.09 g/mol
LogP9.57
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]-2-(piperidine-1-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]-2-(piperidine-1-carbonyl)indol-1-yl]butanediamide (PubChem CID 87726360) has the molecular formula C57H64Cl2F2N8O5 and a molecular weight of 1050.09 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]-2-(piperidine-1-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]-2-(piperidine-1-carbonyl)indol-1-yl]butanediamide
PubChem CID87726360
Molecular FormulaC57H64Cl2F2N8O5
Molecular Weight1050.09 g/mol
Exact Mass1048.43
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]-2-(piperidine-1-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)N3CCCCC3)c(CN3CCC(c4c(F)cccc4Cl)CC3)c3ccccc32)CC(C)O1
InChIInChI=1S/C57H64Cl2F2N8O5/c1-34-30-67(31-35(2)74-34)57(73)51-41(33-65-28-22-37(23-29-65)49-43(59)15-11-17-45(49)61)39-13-5-7-19-47(39)69(51)53(55(63)71)52(54(62)70)68-46-18-6-4-12-38(46)40(50(68)56(72)66-24-8-3-9-25-66)32-64-26-20-36(21-27-64)48-42(58)14-10-16-44(48)60/h4-7,10-19,34-37,52-53H,3,8-9,20-33H2,1-2H3,(H2,62,70)(H2,63,71)
InChIKeyAXYZJVMBHQHPBZ-UHFFFAOYSA-N
XLogP9.57
TPSA152.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.09
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-2-(piperidine-1-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]-2-(piperidine-1-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]-2-(piperidine-1-carbonyl)indol-1-yl]butanediamide (CID 87726360) 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]-2-(piperidine-1-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]-2-(piperidine-1-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]-2-(piperidine-1-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)N3CCCCC3)c(CN3CCC(c4c(F)cccc4Cl)CC3)c3ccccc32)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]-2-(piperidine-1-carbonyl)indol-1-yl]butanediamide?
The InChIKey is AXYZJVMBHQHPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64Cl2F2N8O5/c1-34-30-67(31-35(2)74-34)57(73)51-41(33-65-28-22-37(23-29-65)49-43(59)15-11-17-45(49)61)39-13-5-7-19-47(39)69(51)53(55(63)71)52(54(62)70)68-46-18-6-4-12-38(46)40(50(68)56(72)66-24-8-3-9-25-66)32-64-26-20-36(21-27-64)48-42(58)14-10-16-44(48)60/h4-7,10-19,34-37,52-53H,3,8-9,20-33H2,1-2H3,(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]-2-(piperidine-1-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]-2-(piperidine-1-carbonyl)indol-1-yl]butanediamide has a molecular weight of 1050.09 g/mol, XLogP of 9.57, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-(piperidine-1-carbonyl)indol-1-yl]butanediamide is sourced from PubChem (CID 87726360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).