tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate

C87H88N12O23S4 — CID 159104188

IUPACtert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate
SMILESCN(Cc1cn(S(=O)(=O)c2cccnc2)c2cc(CO)ccc12)C(=O)OC(C)(C)C.CNCc1cn(S(=O)(=O)c2cccnc2)c2cc(C(=O)OC)ccc12.COC(=O)c1ccc2c(C=O)c[nH]c2c1.COC(=O)c1ccc2c(C=O)cn(S(=O)(=O)c3cccnc3)c2c1.COC(=O)c1ccc2c(CN(C)C(=O)OC(C)(C)C)cn(S(=O)(=O)c3cccnc3)c2c1
InChIInChI=1S/C22H25N3O6S.C21H25N3O5S.C17H17N3O4S.C16H12N2O5S.C11H9NO3/c1-22(2,3)31-21(27)24(4)13-16-14-25(32(28,29)17-7-6-10-23-12-17)19-11-15(20(26)30-5)8-9-18(16)19;1-21(2,3)29-20(26)23(4)12-16-13-24(19-10-15(14-25)7-8-18(16)19)30(27,28)17-6-5-9-22-11-17;1-18-9-13-11-20(25(22,23)14-4-3-7-19-10-14)16-8-12(17(21)24-2)5-6-15(13)16;1-23-16(20)11-4-5-14-12(10-19)9-18(15(14)7-11)24(21,22)13-3-2-6-17-8-13;1-15-11(14)7-2-3-9-8(6-13)5-12-10(9)4-7/h6-12,14H,13H2,1-5H3;5-11,13,25H,12,14H2,1-4H3;3-8,10-11,18H,9H2,1-2H3;2-10H,1H3;2-6,12H,1H3
InChIKeyKDRAETJZHQGIHA-UHFFFAOYSA-N
MW1797.99 g/mol
LogP11.98
Rot. Bonds21

About tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate

tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate (PubChem CID 159104188) has the molecular formula C87H88N12O23S4 and a molecular weight of 1797.99 g/mol. Its IUPAC name is tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate
PubChem CID159104188
Molecular FormulaC87H88N12O23S4
Molecular Weight1797.99 g/mol
Exact Mass1796.50
IUPAC Nametert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate
SMILESCN(Cc1cn(S(=O)(=O)c2cccnc2)c2cc(CO)ccc12)C(=O)OC(C)(C)C.CNCc1cn(S(=O)(=O)c2cccnc2)c2cc(C(=O)OC)ccc12.COC(=O)c1ccc2c(C=O)c[nH]c2c1.COC(=O)c1ccc2c(C=O)cn(S(=O)(=O)c3cccnc3)c2c1.COC(=O)c1ccc2c(CN(C)C(=O)OC(C)(C)C)cn(S(=O)(=O)c3cccnc3)c2c1
InChIInChI=1S/C22H25N3O6S.C21H25N3O5S.C17H17N3O4S.C16H12N2O5S.C11H9NO3/c1-22(2,3)31-21(27)24(4)13-16-14-25(32(28,29)17-7-6-10-23-12-17)19-11-15(20(26)30-5)8-9-18(16)19;1-21(2,3)29-20(26)23(4)12-16-13-24(19-10-15(14-25)7-8-18(16)19)30(27,28)17-6-5-9-22-11-17;1-18-9-13-11-20(25(22,23)14-4-3-7-19-10-14)16-8-12(17(21)24-2)5-6-15(13)16;1-23-16(20)11-4-5-14-12(10-19)9-18(15(14)7-11)24(21,22)13-3-2-6-17-8-13;1-15-11(14)7-2-3-9-8(6-13)5-12-10(9)4-7/h6-12,14H,13H2,1-5H3;5-11,13,25H,12,14H2,1-4H3;3-8,10-11,18H,9H2,1-2H3;2-10H,1H3;2-6,12H,1H3
InChIKeyKDRAETJZHQGIHA-UHFFFAOYSA-N
XLogP11.98
TPSA454.31 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001797.99
LogP ≤ 511.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate with MolForge

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Related Compounds

N-tert-butyl-6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)pyridine-3-sulfonamide;N-tert-butyl-6-(1-cyclopentyl-5-fluoro-3-formyl-6-methylindol-2-yl)pyridine-3-sulfonamide;1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;5-fluoro-6-methyl-1-(oxan-4-yl)-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxamide;5-fluoro-6-methyl-1-(oxan-4-yl)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide;5-fluoro-6-methyl-1-(oxan-4-yl)-2-[5-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide
CID 161464151
Methyl 3-[[[5-(3-formyl-6-methoxycarbonylindol-1-yl)sulfonyl-3-pyridinyl]methylamino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate
CID 129214507
lithium;3-(1H-indol-3-yl)-1H-indole-4-carboxylic acid;methyl 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]indole-4-carboxylate;methyl 1-(4-methylphenyl)sulfonyl-3-tributylstannylindole-4-carboxylate;hydroxide
CID 157671128
2-hydroxy-1-(1H-indol-3-yl)ethanone;2-hydroxy-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone;imino-methyl-oxo-(1H-pyrrolo[3,2-b]pyridin-3-yl)-lambda6-sulfane;1H-indole-3-carboxylic acid;N-(1H-indol-3-yl)acetamide;1-(1H-indol-3-yl)ethanone;N-(1H-indol-3-yl)methanesulfonamide;N-methyl-1H-indole-3-sulfonamide;N-methyl-1H-pyrrolo[3,2-b]pyridine-3-sulfonamide;3-methylsulfonyl-1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[3,2-b]pyridine-3-carboxamide;1H-pyrrolo[3,2-b]pyridine-3-sulfonamide;1-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone;1H-pyrrolo[3,2-b]pyridin-3-ylmethanol
CID 157819544
tert-butyl N-[[6-[(2-aminophenyl)carbamoyl]-1-methylindol-3-yl]methyl]-N-(4-morpholin-4-ylphenyl)carbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 1-methyl-3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]methyl]indole-6-carboxylate;methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]methyl]-1H-indole-6-carboxylate;methyl 3-[(4-morpholin-4-ylanilino)methyl]-1H-indole-6-carboxylate;4-morpholin-4-ylaniline
CID 158365915
CID 158477674
CID 158477674
CID 159658487
CID 159658487
deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanone;deuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanone;dideuterio-[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methanol;3-[4-(1,1-dideuteriopropyl)-2-(2-fluorophenyl)pyrrol-1-yl]sulfonylpyridine;ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate;pyridine-3-sulfonyl chloride;iodide
CID 159817457
Benzyl 4-(6-carbamoylindol-1-yl)piperidine-1-carboxylate;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 1-(1-phenylmethoxycarbonylpiperidin-4-yl)indole-6-carboxylate;1-(1-phenylmethoxycarbonylpiperidin-4-yl)indole-6-carboxylic acid;1-piperidin-4-ylindole-6-carboxamide
CID 160146619
13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;methyl 6-(4-acetamidopiperidine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 162169464
1-benzyl-6-ethoxycarbonyl-2-propan-2-ylindole-3-carboxylic acid;1-benzyl-6-formyl-2-propan-2-yl-N-(pyridin-3-ylmethyl)indole-3-carboxamide;1-benzyl-6-[(E)-methoxyiminomethyl]-2-propan-2-yl-N-(pyridin-3-ylmethyl)indole-3-carboxamide;1-benzyl-6-methyl-2-propan-2-yl-N-(pyridin-3-ylmethyl)indole-3-carboxamide;1-benzyl-2-propan-2-yl-N-(pyridin-3-ylmethyl)-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide;1-benzyl-2-propan-2-yl-N-(pyridin-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)indole-3-carboxamide;ethyl 3-amino-4-iodobenzoate;ethyl 4-iodobenzoate;ethyl 2-propan-2-yl-1H-indole-6-carboxylate;methanol;O-methylhydroxylamine
CID 172962780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate?
The IUPAC name of tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate (CID 159104188) is tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate.
What is the SMILES notation for tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate?
The canonical SMILES for tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate is CN(Cc1cn(S(=O)(=O)c2cccnc2)c2cc(CO)ccc12)C(=O)OC(C)(C)C.CNCc1cn(S(=O)(=O)c2cccnc2)c2cc(C(=O)OC)ccc12.COC(=O)c1ccc2c(C=O)c[nH]c2c1.COC(=O)c1ccc2c(C=O)cn(S(=O)(=O)c3cccnc3)c2c1.COC(=O)c1ccc2c(CN(C)C(=O)OC(C)(C)C)cn(S(=O)(=O)c3cccnc3)c2c1.
What is the InChIKey of tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate?
The InChIKey is KDRAETJZHQGIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S.C21H25N3O5S.C17H17N3O4S.C16H12N2O5S.C11H9NO3/c1-22(2,3)31-21(27)24(4)13-16-14-25(32(28,29)17-7-6-10-23-12-17)19-11-15(20(26)30-5)8-9-18(16)19;1-21(2,3)29-20(26)23(4)12-16-13-24(19-10-15(14-25)7-8-18(16)19)30(27,28)17-6-5-9-22-11-17;1-18-9-13-11-20(25(22,23)14-4-3-7-19-10-14)16-8-12(17(21)24-2)5-6-15(13)16;1-23-16(20)11-4-5-14-12(10-19)9-18(15(14)7-11)24(21,22)13-3-2-6-17-8-13;1-15-11(14)7-2-3-9-8(6-13)5-12-10(9)4-7/h6-12,14H,13H2,1-5H3;5-11,13,25H,12,14H2,1-4H3;3-8,10-11,18H,9H2,1-2H3;2-10H,1H3;2-6,12H,1H3.
What are the key properties of tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate?
tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate has a molecular weight of 1797.99 g/mol, XLogP of 11.98, 21 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate;methyl 3-formyl-1H-indole-6-carboxylate;methyl 3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindole-6-carboxylate;methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-pyridin-3-ylsulfonylindole-6-carboxylate is sourced from PubChem (CID 159104188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).