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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol

C87H109N7O15Si2 — CID 161366059

IUPACtert-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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol
SMILESCCc1ccc2c(c1)cc(-c1cc(N)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.CCc1ccc2c(c1)cc(-c1cc([N+](=O)[O-])cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.CCc1ccc2c(ccn2C(=O)OC(C)(C)C)c1.O=C(O)c1ccc2c(c1)C=CC2.OCc1ccc2c(c1)C=CC2
InChIInChI=1S/C26H35N3O6Si.C26H37N3O4Si.C15H19NO2.C10H8O2.C10H10O/c1-8-18-9-10-22-19(13-18)14-23(28(22)25(31)35-26(2,3)4)21-15-20(29(32)33)16-27(24(21)30)17-34-11-12-36(5,6)7;1-8-18-9-10-22-19(13-18)14-23(29(22)25(31)33-26(2,3)4)21-15-20(27)16-28(24(21)30)17-32-11-12-34(5,6)7;1-5-11-6-7-13-12(10-11)8-9-16(13)14(17)18-15(2,3)4;11-10(12)9-5-4-7-2-1-3-8(7)6-9;11-7-8-4-5-9-2-1-3-10(9)6-8/h9-10,13-16H,8,11-12,17H2,1-7H3;9-10,13-16H,8,11-12,17,27H2,1-7H3;6-10H,5H2,1-4H3;1,3-6H,2H2,(H,11,12);1,3-6,11H,2,7H2
InChIKeyVPVBJRAPOJCXDY-UHFFFAOYSA-N
MW1549.03 g/mol
LogP19.44
Rot. Bonds18

About 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol

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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol (PubChem CID 161366059) has the molecular formula C87H109N7O15Si2 and a molecular weight of 1549.03 g/mol. Its IUPAC name is 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol.

Molecular Properties

Compound Nametert-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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol
PubChem CID161366059
Molecular FormulaC87H109N7O15Si2
Molecular Weight1549.03 g/mol
Exact Mass1547.75
IUPAC Nametert-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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol
SMILESCCc1ccc2c(c1)cc(-c1cc(N)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.CCc1ccc2c(c1)cc(-c1cc([N+](=O)[O-])cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.CCc1ccc2c(ccn2C(=O)OC(C)(C)C)c1.O=C(O)c1ccc2c(c1)C=CC2.OCc1ccc2c(c1)C=CC2
InChIInChI=1S/C26H35N3O6Si.C26H37N3O4Si.C15H19NO2.C10H8O2.C10H10O/c1-8-18-9-10-22-19(13-18)14-23(28(22)25(31)35-26(2,3)4)21-15-20(29(32)33)16-27(24(21)30)17-34-11-12-36(5,6)7;1-8-18-9-10-22-19(13-18)14-23(29(22)25(31)33-26(2,3)4)21-15-20(27)16-28(24(21)30)17-32-11-12-34(5,6)7;1-5-11-6-7-13-12(10-11)8-9-16(13)14(17)18-15(2,3)4;11-10(12)9-5-4-7-2-1-3-8(7)6-9;11-7-8-4-5-9-2-1-3-10(9)6-8/h9-10,13-16H,8,11-12,17H2,1-7H3;9-10,13-16H,8,11-12,17,27H2,1-7H3;6-10H,5H2,1-4H3;1,3-6H,2H2,(H,11,12);1,3-6,11H,2,7H2
InChIKeyVPVBJRAPOJCXDY-UHFFFAOYSA-N
XLogP19.44
TPSA282.84 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.03
LogP ≤ 519.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol with MolForge

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Related Compounds

4-[1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(trifluoromethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-trimethylsilyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 161759282
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
1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid
CID 126554093
ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157487889
carbon dioxide;2,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-pyridin-2-ylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-pyridin-4-ylphenyl)methyl]indole-5-carboxamide;1-[(3-phenylphenyl)methyl]-N-(1-phenylpropyl)indole-5-carboxamide;2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 157552183
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
4-methyl-1H-indole-7-carboxylic acid;1-(4-methyl-1H-indol-7-yl)propan-1-ol;bis(methyl 4-methyl-1H-indole-7-carboxylate);methyl 4-methyl-2-nitrobenzoate;4-methyl-2-nitrobenzoic acid
CID 157712061
ethyl 3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157989879
tert-butyl 2-[5-amino-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methylindole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;tert-butyl 5-methyl-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;tert-butyl 5-methyl-2-[5-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-inden-5-ol
CID 158077905
2,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-pyridin-2-ylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-pyridin-4-ylphenyl)methyl]indole-5-carboxamide;2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 158220906
1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;tert-butyl 3-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide
CID 158308338
4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol
CID 158340332

Frequently Asked Questions

What is the IUPAC name of 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol?
The IUPAC name of 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol (CID 161366059) is 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol.
What is the SMILES notation for 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol?
The canonical SMILES for 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol is CCc1ccc2c(c1)cc(-c1cc(N)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.CCc1ccc2c(c1)cc(-c1cc([N+](=O)[O-])cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.CCc1ccc2c(ccn2C(=O)OC(C)(C)C)c1.O=C(O)c1ccc2c(c1)C=CC2.OCc1ccc2c(c1)C=CC2.
What is the InChIKey of 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol?
The InChIKey is VPVBJRAPOJCXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6Si.C26H37N3O4Si.C15H19NO2.C10H8O2.C10H10O/c1-8-18-9-10-22-19(13-18)14-23(28(22)25(31)35-26(2,3)4)21-15-20(29(32)33)16-27(24(21)30)17-34-11-12-36(5,6)7;1-8-18-9-10-22-19(13-18)14-23(29(22)25(31)33-26(2,3)4)21-15-20(27)16-28(24(21)30)17-32-11-12-34(5,6)7;1-5-11-6-7-13-12(10-11)8-9-16(13)14(17)18-15(2,3)4;11-10(12)9-5-4-7-2-1-3-8(7)6-9;11-7-8-4-5-9-2-1-3-10(9)6-8/h9-10,13-16H,8,11-12,17H2,1-7H3;9-10,13-16H,8,11-12,17,27H2,1-7H3;6-10H,5H2,1-4H3;1,3-6H,2H2,(H,11,12);1,3-6,11H,2,7H2.
What are the key properties of 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol?
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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol has a molecular weight of 1549.03 g/mol, XLogP of 19.44, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-indene-5-carboxylic acid;1H-inden-5-ylmethanol is sourced from PubChem (CID 161366059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).