ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate

C27H30Cl2N6O4S — CID 162435280

IUPACethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C27H30Cl2N6O4S/c1-2-39-27(36)26-25(22-8-5-20(29)15-23(22)31-26)24-17-35(33-32-24)16-18-9-12-34(13-10-18)14-11-30-40(37,38)21-6-3-19(28)4-7-21/h3-8,15,17-18,30-31H,2,9-14,16H2,1H3
InChIKeyIDLDEJMLWTYYME-UHFFFAOYSA-N
MW605.55 g/mol
LogP4.60
Rot. Bonds10

About ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 162435280) has the molecular formula C27H30Cl2N6O4S and a molecular weight of 605.55 g/mol. Its IUPAC name is ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
PubChem CID162435280
Molecular FormulaC27H30Cl2N6O4S
Molecular Weight605.55 g/mol
Exact Mass604.14
IUPAC Nameethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C27H30Cl2N6O4S/c1-2-39-27(36)26-25(22-8-5-20(29)15-23(22)31-26)24-17-35(33-32-24)16-18-9-12-34(13-10-18)14-11-30-40(37,38)21-6-3-19(28)4-7-21/h3-8,15,17-18,30-31H,2,9-14,16H2,1H3
InChIKeyIDLDEJMLWTYYME-UHFFFAOYSA-N
XLogP4.60
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435646
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
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
tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate
CID 162435338
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
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
N-[2-[4-[[4-(1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]benzenesulfonamide
CID 162435486
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
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
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide
CID 162364662

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate (CID 162435280) is ethyl 6-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 ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(Cl)cc3)CC2)nn1.
What is the InChIKey of ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is IDLDEJMLWTYYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6O4S/c1-2-39-27(36)26-25(22-8-5-20(29)15-23(22)31-26)24-17-35(33-32-24)16-18-9-12-34(13-10-18)14-11-30-40(37,38)21-6-3-19(28)4-7-21/h3-8,15,17-18,30-31H,2,9-14,16H2,1H3.
What are the key properties of ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate?
ethyl 6-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 605.55 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-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 162435280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).