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

C34H44FN7O4S — CID 168678926

IUPAC2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)N3CCC(c4ccccc4)CC3)CC2)nn1
InChIInChI=1S/C34H44FN7O4S/c1-24(2)23-46-34(43)33-32(29-20-28(35)8-9-30(29)37-33)31-22-41(39-38-31)21-25-10-15-40(16-11-25)19-14-36-47(44,45)42-17-12-27(13-18-42)26-6-4-3-5-7-26/h3-9,20,22,24-25,27,36-37H,10-19,21,23H2,1-2H3
InChIKeyKZOCHIKQVWSXSA-UHFFFAOYSA-N
MW665.84 g/mol
LogP4.80
Rot. Bonds12

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

2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 168678926) has the molecular formula C34H44FN7O4S and a molecular weight of 665.84 g/mol. Its IUPAC name is 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
PubChem CID168678926
Molecular FormulaC34H44FN7O4S
Molecular Weight665.84 g/mol
Exact Mass665.32
IUPAC Name2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)N3CCC(c4ccccc4)CC3)CC2)nn1
InChIInChI=1S/C34H44FN7O4S/c1-24(2)23-46-34(43)33-32(29-20-28(35)8-9-30(29)37-33)31-22-41(39-38-31)21-25-10-15-40(16-11-25)19-14-36-47(44,45)42-17-12-27(13-18-42)26-6-4-3-5-7-26/h3-9,20,22,24-25,27,36-37H,10-19,21,23H2,1-2H3
InChIKeyKZOCHIKQVWSXSA-UHFFFAOYSA-N
XLogP4.80
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.84
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (CID 168678926) is 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate is CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)N3CCC(c4ccccc4)CC3)CC2)nn1.
What is the InChIKey of 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is KZOCHIKQVWSXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN7O4S/c1-24(2)23-46-34(43)33-32(29-20-28(35)8-9-30(29)37-33)31-22-41(39-38-31)21-25-10-15-40(16-11-25)19-14-36-47(44,45)42-17-12-27(13-18-42)26-6-4-3-5-7-26/h3-9,20,22,24-25,27,36-37H,10-19,21,23H2,1-2H3.
What are the key properties of 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 665.84 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[(4-phenylpiperidin-1-yl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 168678926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).