tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid

C145H196BN17O28Si3 — CID 123775929

IUPACtert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)Nc4cnn(Cc5ccccc5)c4)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)O)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CN3CCCCC3)ccc21.COC(=O)c1cc(-c2cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1.O=Cc1ccc2c(c1)C=CC2
InChIInChI=1S/C45H59N7O7Si.C36H52N4O8Si.C35H50N4O8Si.C19H27BN2O4.C10H8O/c1-44(2,3)58-42(55)49-19-17-48(18-20-49)27-33-15-16-38-34(23-33)25-39(52(38)43(56)59-45(4,5)6)37-24-35(29-50(41(37)54)31-57-21-22-60(7,8)9)40(53)47-36-26-46-51(30-36)28-32-13-11-10-12-14-32;1-35(2,3)47-33(43)38-15-13-37(14-16-38)22-25-11-12-29-26(19-25)21-30(40(29)34(44)48-36(4,5)6)28-20-27(32(42)45-7)23-39(31(28)41)24-46-17-18-49(8,9)10;1-34(2,3)46-32(43)37-14-12-36(13-15-37)21-24-10-11-28-25(18-24)20-29(39(28)33(44)47-35(4,5)6)27-19-26(31(41)42)22-38(30(27)40)23-45-16-17-48(7,8)9;1-19(2,3)26-18(23)22-16-8-7-14(13-21-9-5-4-6-10-21)11-15(16)12-17(22)20(24)25;11-7-8-4-5-9-2-1-3-10(9)6-8/h10-16,23-26,29-30H,17-22,27-28,31H2,1-9H3,(H,47,53);11-12,19-21,23H,13-18,22,24H2,1-10H3;10-11,18-20,22H,12-17,21,23H2,1-9H3,(H,41,42);7-8,11-12,24-25H,4-6,9-10,13H2,1-3H3;1,3-7H,2H2
InChIKeyQUCWAOVGELEWQF-UHFFFAOYSA-N
MW2720.32 g/mol
LogP25.00
Rot. Bonds34

About tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid

tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid (PubChem CID 123775929) has the molecular formula C145H196BN17O28Si3 and a molecular weight of 2720.32 g/mol. Its IUPAC name is tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid.

Molecular Properties

Compound Nametert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid
PubChem CID123775929
Molecular FormulaC145H196BN17O28Si3
Molecular Weight2720.32 g/mol
Exact Mass2718.38
IUPAC Nametert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)Nc4cnn(Cc5ccccc5)c4)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)O)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CN3CCCCC3)ccc21.COC(=O)c1cc(-c2cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1.O=Cc1ccc2c(c1)C=CC2
InChIInChI=1S/C45H59N7O7Si.C36H52N4O8Si.C35H50N4O8Si.C19H27BN2O4.C10H8O/c1-44(2,3)58-42(55)49-19-17-48(18-20-49)27-33-15-16-38-34(23-33)25-39(52(38)43(56)59-45(4,5)6)37-24-35(29-50(41(37)54)31-57-21-22-60(7,8)9)40(53)47-36-26-46-51(30-36)28-32-13-11-10-12-14-32;1-35(2,3)47-33(43)38-15-13-37(14-16-38)22-25-11-12-29-26(19-25)21-30(40(29)34(44)48-36(4,5)6)28-20-27(32(42)45-7)23-39(31(28)41)24-46-17-18-49(8,9)10;1-34(2,3)46-32(43)37-14-12-36(13-15-37)21-24-10-11-28-25(18-24)20-29(39(28)33(44)47-35(4,5)6)27-19-26(31(41)42)22-38(30(27)40)23-45-16-17-48(7,8)9;1-19(2,3)26-18(23)22-16-8-7-14(13-21-9-5-4-6-10-21)11-15(16)12-17(22)20(24)25;11-7-8-4-5-9-2-1-3-10(9)6-8/h10-16,23-26,29-30H,17-22,27-28,31H2,1-9H3,(H,47,53);11-12,19-21,23H,13-18,22,24H2,1-10H3;10-11,18-20,22H,12-17,21,23H2,1-9H3,(H,41,42);7-8,11-12,24-25H,4-6,9-10,13H2,1-3H3;1,3-7H,2H2
InChIKeyQUCWAOVGELEWQF-UHFFFAOYSA-N
XLogP25.00
TPSA488.24 Ų
H-Bond Donors4
H-Bond Acceptors40
Rotatable Bonds34
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002720.32
LogP ≤ 525.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[5-amino-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate;tert-butyl 5-ethylindole-1-carboxylate;tert-butyl 5-ethyl-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;tert-butyl 5-ethyl-2-[5-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol
CID 123976652
tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate;tert-butyl 5-ethylindole-1-carboxylate;tert-butyl 5-ethyl-2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;5-[5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol
CID 157668181
Tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate;2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid;5-[5-(4-methylpiperazine-1-carbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid
CID 158431802
N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide;tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indole-5-carbaldehyde;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]boronic acid;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid
CID 159682238
tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;tert-butyl 2-[5-ethoxycarbonyl-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;carbon dioxide;ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate;ethyl (Z)-3-amino-2-methylbut-2-enoate;ethyl 5-iodo-2-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl 5-iodo-2-methyl-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylate;ethyl 2-methyl-6-oxo-1H-pyridine-3-carboxylate;ethyl prop-2-ynoate;2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid
CID 160425203
N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide;tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid
CID 161560498
N-(1-benzylpyrazol-4-yl)-5-[5-(4-methylpiperazine-1-carbonyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide;tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate;5-[5-(4-methylpiperazine-1-carbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid
CID 161880897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid?
The IUPAC name of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid (CID 123775929) is tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid.
What is the SMILES notation for tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid?
The canonical SMILES for tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid is CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)Nc4cnn(Cc5ccccc5)c4)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)O)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CN3CCCCC3)ccc21.COC(=O)c1cc(-c2cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1.O=Cc1ccc2c(c1)C=CC2.
What is the InChIKey of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid?
The InChIKey is QUCWAOVGELEWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N7O7Si.C36H52N4O8Si.C35H50N4O8Si.C19H27BN2O4.C10H8O/c1-44(2,3)58-42(55)49-19-17-48(18-20-49)27-33-15-16-38-34(23-33)25-39(52(38)43(56)59-45(4,5)6)37-24-35(29-50(41(37)54)31-57-21-22-60(7,8)9)40(53)47-36-26-46-51(30-36)28-32-13-11-10-12-14-32;1-35(2,3)47-33(43)38-15-13-37(14-16-38)22-25-11-12-29-26(19-25)21-30(40(29)34(44)48-36(4,5)6)28-20-27(32(42)45-7)23-39(31(28)41)24-46-17-18-49(8,9)10;1-34(2,3)46-32(43)37-14-12-36(13-15-37)21-24-10-11-28-25(18-24)20-29(39(28)33(44)47-35(4,5)6)27-19-26(31(41)42)22-38(30(27)40)23-45-16-17-48(7,8)9;1-19(2,3)26-18(23)22-16-8-7-14(13-21-9-5-4-6-10-21)11-15(16)12-17(22)20(24)25;11-7-8-4-5-9-2-1-3-10(9)6-8/h10-16,23-26,29-30H,17-22,27-28,31H2,1-9H3,(H,47,53);11-12,19-21,23H,13-18,22,24H2,1-10H3;10-11,18-20,22H,12-17,21,23H2,1-9H3,(H,41,42);7-8,11-12,24-25H,4-6,9-10,13H2,1-3H3;1,3-7H,2H2.
What are the key properties of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid?
tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid has a molecular weight of 2720.32 g/mol, XLogP of 25.00, 34 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indene-5-carbaldehyde;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(piperidin-1-ylmethyl)indol-2-yl]boronic acid is sourced from PubChem (CID 123775929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).