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

C29H34Cl2N6O4S — CID 162435386

IUPAC2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(Cl)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C29H34Cl2N6O4S/c1-19(2)18-41-29(38)28-27(24-15-22(31)5-8-25(24)33-28)26-17-37(35-34-26)16-20-9-12-36(13-10-20)14-11-32-42(39,40)23-6-3-21(30)4-7-23/h3-8,15,17,19-20,32-33H,9-14,16,18H2,1-2H3
InChIKeyWXHMPYJOIMRCSJ-UHFFFAOYSA-N
MW633.60 g/mol
LogP5.24
Rot. Bonds11

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

2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 162435386) has the molecular formula C29H34Cl2N6O4S and a molecular weight of 633.60 g/mol. Its IUPAC name is 2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
PubChem CID162435386
Molecular FormulaC29H34Cl2N6O4S
Molecular Weight633.60 g/mol
Exact Mass632.17
IUPAC Name2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(Cl)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C29H34Cl2N6O4S/c1-19(2)18-41-29(38)28-27(24-15-22(31)5-8-25(24)33-28)26-17-37(35-34-26)16-20-9-12-36(13-10-20)14-11-32-42(39,40)23-6-3-21(30)4-7-23/h3-8,15,17,19-20,32-33H,9-14,16,18H2,1-2H3
InChIKeyWXHMPYJOIMRCSJ-UHFFFAOYSA-N
XLogP5.24
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435280
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
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
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
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
tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate
CID 162435338
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
N-[2-[4-[[4-(1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]benzenesulfonamide
CID 162435486

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of 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) is 2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate is CC(C)COC(=O)c1[nH]c2ccc(Cl)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(Cl)cc3)CC2)nn1.
What is the InChIKey of 2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is WXHMPYJOIMRCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O4S/c1-19(2)18-41-29(38)28-27(24-15-22(31)5-8-25(24)33-28)26-17-37(35-34-26)16-20-9-12-36(13-10-20)14-11-32-42(39,40)23-6-3-21(30)4-7-23/h3-8,15,17,19-20,32-33H,9-14,16,18H2,1-2H3.
What are the key properties of 2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 633.60 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 162435386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).