2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide

C53H59Cl2F2N7O4 — CID 87727282

IUPAC2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide
SMILESCNC(=O)C(C(C(=O)N(C)C)n1c(C)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21)n1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21
InChIInChI=1S/C53H59Cl2F2N7O4/c1-33-38(31-60-23-19-34(20-24-60)46-40(54)13-9-15-42(46)56)36-11-5-7-17-44(36)63(33)50(52(66)59(3)4)49(51(65)58-2)64-45-18-8-6-12-37(45)39(48(64)53(67)62-27-29-68-30-28-62)32-61-25-21-35(22-26-61)47-41(55)14-10-16-43(47)57/h5-18,34-35,49-50H,19-32H2,1-4H3,(H,58,65)
InChIKeyVFTIKWZUPLSMPP-UHFFFAOYSA-N
MW967.00 g/mol
LogP9.34
Rot. Bonds12

About 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide

2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide (PubChem CID 87727282) has the molecular formula C53H59Cl2F2N7O4 and a molecular weight of 967.00 g/mol. Its IUPAC name is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide.

Molecular Properties

Compound Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide
PubChem CID87727282
Molecular FormulaC53H59Cl2F2N7O4
Molecular Weight967.00 g/mol
Exact Mass965.40
IUPAC Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide
SMILESCNC(=O)C(C(C(=O)N(C)C)n1c(C)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21)n1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21
InChIInChI=1S/C53H59Cl2F2N7O4/c1-33-38(31-60-23-19-34(20-24-60)46-40(54)13-9-15-42(46)56)36-11-5-7-17-44(36)63(33)50(52(66)59(3)4)49(51(65)58-2)64-45-18-8-6-12-37(45)39(48(64)53(67)62-27-29-68-30-28-62)32-61-25-21-35(22-26-61)47-41(55)14-10-16-43(47)57/h5-18,34-35,49-50H,19-32H2,1-4H3,(H,58,65)
InChIKeyVFTIKWZUPLSMPP-UHFFFAOYSA-N
XLogP9.34
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.00
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide 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-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide?
The IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide (CID 87727282) is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide.
What is the SMILES notation for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide?
The canonical SMILES for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide is CNC(=O)C(C(C(=O)N(C)C)n1c(C)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21)n1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21.
What is the InChIKey of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide?
The InChIKey is VFTIKWZUPLSMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59Cl2F2N7O4/c1-33-38(31-60-23-19-34(20-24-60)46-40(54)13-9-15-42(46)56)36-11-5-7-17-44(36)63(33)50(52(66)59(3)4)49(51(65)58-2)64-45-18-8-6-12-37(45)39(48(64)53(67)62-27-29-68-30-28-62)32-61-25-21-35(22-26-61)47-41(55)14-10-16-43(47)57/h5-18,34-35,49-50H,19-32H2,1-4H3,(H,58,65).
What are the key properties of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide?
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide has a molecular weight of 967.00 g/mol, XLogP of 9.34, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-3-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide is sourced from PubChem (CID 87727282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).