tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride

C88H121ClF3N9O15 — CID 159315295

IUPACtert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride
SMILESC.C.CC.COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(C(=O)NO)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(C)CC1c1ccc(C(=O)NO)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(C)CC1c1ccc(C(=O)O)cc1.Cl.NO.[2H]C(=O)C(F)(F)F
InChIInChI=1S/C29H37N3O5.C29H36N2O5.C24H29N3O3.C2HF3O.C2H6.2CH4.ClH.H3NO/c1-18-11-13-31(24(15-18)20-7-9-21(10-8-20)27(33)30-35)17-23-22-12-14-32(28(34)37-29(3,4)5)26(22)19(2)16-25(23)36-6;1-18-11-13-30(24(15-18)20-7-9-21(10-8-20)27(32)33)17-23-22-12-14-31(28(34)36-29(3,4)5)26(22)19(2)16-25(23)35-6;1-15-9-11-27(21(12-15)17-4-6-18(7-5-17)24(28)26-29)14-20-19-8-10-25-23(19)16(2)13-22(20)30-3;3-2(4,5)1-6;1-2;;;;1-2/h7-10,12,14,16,18,24,35H,11,13,15,17H2,1-6H3,(H,30,33);7-10,12,14,16,18,24H,11,13,15,17H2,1-6H3,(H,32,33);4-8,10,13,15,21,25,29H,9,11-12,14H2,1-3H3,(H,26,28);1H;1-2H3;2*1H4;1H;2H,1H2/i;;;1D;;;;;
InChIKeyUEMLYQDWSZMIIB-LZQBWTNVSA-N
MW1638.44 g/mol
LogP19.63
Rot. Bonds15

About tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride

tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride (PubChem CID 159315295) has the molecular formula C88H121ClF3N9O15 and a molecular weight of 1638.44 g/mol. Its IUPAC name is tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride
PubChem CID159315295
Molecular FormulaC88H121ClF3N9O15
Molecular Weight1638.44 g/mol
Exact Mass1636.87
IUPAC Nametert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride
SMILESC.C.CC.COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(C(=O)NO)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(C)CC1c1ccc(C(=O)NO)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(C)CC1c1ccc(C(=O)O)cc1.Cl.NO.[2H]C(=O)C(F)(F)F
InChIInChI=1S/C29H37N3O5.C29H36N2O5.C24H29N3O3.C2HF3O.C2H6.2CH4.ClH.H3NO/c1-18-11-13-31(24(15-18)20-7-9-21(10-8-20)27(33)30-35)17-23-22-12-14-32(28(34)37-29(3,4)5)26(22)19(2)16-25(23)36-6;1-18-11-13-30(24(15-18)20-7-9-21(10-8-20)27(32)33)17-23-22-12-14-31(28(34)36-29(3,4)5)26(22)19(2)16-25(23)35-6;1-15-9-11-27(21(12-15)17-4-6-18(7-5-17)24(28)26-29)14-20-19-8-10-25-23(19)16(2)13-22(20)30-3;3-2(4,5)1-6;1-2;;;;1-2/h7-10,12,14,16,18,24,35H,11,13,15,17H2,1-6H3,(H,30,33);7-10,12,14,16,18,24H,11,13,15,17H2,1-6H3,(H,32,33);4-8,10,13,15,21,25,29H,9,11-12,14H2,1-3H3,(H,26,28);1H;1-2H3;2*1H4;1H;2H,1H2/i;;;1D;;;;;
InChIKeyUEMLYQDWSZMIIB-LZQBWTNVSA-N
XLogP19.63
TPSA314.94 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001638.44
LogP ≤ 519.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride with MolForge

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Related Compounds

US9682968, Example-17-26
CID 121362574
2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
CID 15156597
2-[[2-[2-[4-[1-[2-[6-(carboxymethylcarbamoyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
CID 44379901
2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)
CID 46877436
US10961252, Cmp No. 19
CID 138595711
US20250289804, Example 83
CID 166158283
US20250289804, Example 28
CID 166158362
US20250289804, Example 85
CID 166158574
US20250289804, Example 42
CID 166158653
US20250289804, Example 29
CID 166158675
US20250243186, Example 26
CID 170273268
US20250243186, Example 25
CID 176842182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride?
The IUPAC name of tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride (CID 159315295) is tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride is C.C.CC.COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(C(=O)NO)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(C)CC1c1ccc(C(=O)NO)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(C)CC1c1ccc(C(=O)O)cc1.Cl.NO.[2H]C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride?
The InChIKey is UEMLYQDWSZMIIB-LZQBWTNVSA-N. The full InChI is InChI=1S/C29H37N3O5.C29H36N2O5.C24H29N3O3.C2HF3O.C2H6.2CH4.ClH.H3NO/c1-18-11-13-31(24(15-18)20-7-9-21(10-8-20)27(33)30-35)17-23-22-12-14-32(28(34)37-29(3,4)5)26(22)19(2)16-25(23)36-6;1-18-11-13-30(24(15-18)20-7-9-21(10-8-20)27(32)33)17-23-22-12-14-31(28(34)36-29(3,4)5)26(22)19(2)16-25(23)35-6;1-15-9-11-27(21(12-15)17-4-6-18(7-5-17)24(28)26-29)14-20-19-8-10-25-23(19)16(2)13-22(20)30-3;3-2(4,5)1-6;1-2;;;;1-2/h7-10,12,14,16,18,24,35H,11,13,15,17H2,1-6H3,(H,30,33);7-10,12,14,16,18,24H,11,13,15,17H2,1-6H3,(H,32,33);4-8,10,13,15,21,25,29H,9,11-12,14H2,1-3H3,(H,26,28);1H;1-2H3;2*1H4;1H;2H,1H2/i;;;1D;;;;;.
What are the key properties of tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride?
tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride has a molecular weight of 1638.44 g/mol, XLogP of 19.63, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[4-(hydroxycarbamoyl)phenyl]-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;hydroxylamine;N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;methane;4-[1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-4-methylpiperidin-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 159315295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).