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

C33H43FN6O4S — CID 162435646

IUPAC2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]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)c3ccc(CC(C)C)cc3)CC2)nn1
InChIInChI=1S/C33H43FN6O4S/c1-22(2)17-24-5-8-27(9-6-24)45(42,43)35-13-16-39-14-11-25(12-15-39)19-40-20-30(37-38-40)31-28-18-26(34)7-10-29(28)36-32(31)33(41)44-21-23(3)4/h5-10,18,20,22-23,25,35-36H,11-17,19,21H2,1-4H3
InChIKeyQKGAAGZCWIKTJD-UHFFFAOYSA-N
MW638.81 g/mol
LogP5.27
Rot. Bonds13

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

2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 162435646) has the molecular formula C33H43FN6O4S and a molecular weight of 638.81 g/mol. Its IUPAC name is 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
PubChem CID162435646
Molecular FormulaC33H43FN6O4S
Molecular Weight638.81 g/mol
Exact Mass638.31
IUPAC Name2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]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)c3ccc(CC(C)C)cc3)CC2)nn1
InChIInChI=1S/C33H43FN6O4S/c1-22(2)17-24-5-8-27(9-6-24)45(42,43)35-13-16-39-14-11-25(12-15-39)19-40-20-30(37-38-40)31-28-18-26(34)7-10-29(28)36-32(31)33(41)44-21-23(3)4/h5-10,18,20,22-23,25,35-36H,11-17,19,21H2,1-4H3
InChIKeyQKGAAGZCWIKTJD-UHFFFAOYSA-N
XLogP5.27
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435124
2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435386
2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435307
5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide
CID 162435354
2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435148
ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435280
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide
CID 162435508
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169040954
2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435408
5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole
CID 175393754
2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435308
tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate
CID 162435338

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (CID 162435646) is 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]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)c3ccc(CC(C)C)cc3)CC2)nn1.
What is the InChIKey of 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is QKGAAGZCWIKTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN6O4S/c1-22(2)17-24-5-8-27(9-6-24)45(42,43)35-13-16-39-14-11-25(12-15-39)19-40-20-30(37-38-40)31-28-18-26(34)7-10-29(28)36-32(31)33(41)44-21-23(3)4/h5-10,18,20,22-23,25,35-36H,11-17,19,21H2,1-4H3.
What are the key properties of 2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 638.81 g/mol, XLogP of 5.27, 13 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-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 162435646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).