2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate

C35H46FN7O4S — CID 168678925

IUPAC2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)N3CCC(Cc4ccccc4)CC3)CC2)nn1
InChIInChI=1S/C35H46FN7O4S/c1-25(2)24-47-35(44)34-33(30-21-29(36)8-9-31(30)38-34)32-23-42(40-39-32)22-28-10-15-41(16-11-28)19-14-37-48(45,46)43-17-12-27(13-18-43)20-26-6-4-3-5-7-26/h3-9,21,23,25,27-28,37-38H,10-20,22,24H2,1-2H3
InChIKeyIMXWUQVNBHGVBR-UHFFFAOYSA-N
MW679.86 g/mol
LogP4.88
Rot. Bonds13

About 2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate

2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 168678925) has the molecular formula C35H46FN7O4S and a molecular weight of 679.86 g/mol. Its IUPAC name is 2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
PubChem CID168678925
Molecular FormulaC35H46FN7O4S
Molecular Weight679.86 g/mol
Exact Mass679.33
IUPAC Name2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)N3CCC(Cc4ccccc4)CC3)CC2)nn1
InChIInChI=1S/C35H46FN7O4S/c1-25(2)24-47-35(44)34-33(30-21-29(36)8-9-31(30)38-34)32-23-42(40-39-32)22-28-10-15-41(16-11-28)19-14-37-48(45,46)43-17-12-27(13-18-43)20-26-6-4-3-5-7-26/h3-9,21,23,25,27-28,37-38H,10-20,22,24H2,1-2H3
InChIKeyIMXWUQVNBHGVBR-UHFFFAOYSA-N
XLogP4.88
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.86
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of 2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate (CID 168678925) is 2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate is CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)N3CCC(Cc4ccccc4)CC3)CC2)nn1.
What is the InChIKey of 2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is IMXWUQVNBHGVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN7O4S/c1-25(2)24-47-35(44)34-33(30-21-29(36)8-9-31(30)38-34)32-23-42(40-39-32)22-28-10-15-41(16-11-28)19-14-37-48(45,46)43-17-12-27(13-18-43)20-26-6-4-3-5-7-26/h3-9,21,23,25,27-28,37-38H,10-20,22,24H2,1-2H3.
What are the key properties of 2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 679.86 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[1-[[1-[2-[(4-benzylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 168678925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).