1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate

C117H133BBr3N19O19S2 — CID 158295580

IUPAC1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate
SMILESCC(C)(C)OC(=O)CC1CCNCC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2n[nH]c3ccc(-c4cnc5c(c4)cc(-c4ccccc4)n5S(=O)(=O)c4ccccc4)cc23)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2n[nH]c3ccc(Br)cc23)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2n[nH]c3ccc(Br)cc23)CC1.CC1(C)OB(c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)OC1(C)C.O=C(O)c1n[nH]c2ccc(Br)cc12
InChIInChI=1S/C37H36N6O5S.C25H25BN2O4S.2C18H23BrN4O3.C11H21NO2.C8H5BrN2O2/c1-37(2,3)48-36(45)39-28-16-18-42(19-17-28)35(44)33-30-21-25(14-15-31(30)40-41-33)27-20-26-22-32(24-10-6-4-7-11-24)43(34(26)38-23-27)49(46,47)29-12-8-5-9-13-29;1-24(2)25(3,4)32-26(31-24)20-15-19-16-22(18-11-7-5-8-12-18)28(23(19)27-17-20)33(29,30)21-13-9-6-10-14-21;2*1-18(2,3)26-17(25)20-12-6-8-23(9-7-12)16(24)15-13-10-11(19)4-5-14(13)21-22-15;1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h4-15,20-23,28H,16-19H2,1-3H3,(H,39,45)(H,40,41);5-17H,1-4H3;2*4-5,10,12H,6-9H2,1-3H3,(H,20,25)(H,21,22);9,12H,4-8H2,1-3H3;1-3H,(H,10,11)(H,12,13)
InChIKeyGLWHFXSTTQMSLJ-UHFFFAOYSA-N
MW2424.12 g/mol
LogP21.50
Rot. Bonds17

About 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate

1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate (PubChem CID 158295580) has the molecular formula C117H133BBr3N19O19S2 and a molecular weight of 2424.12 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate
PubChem CID158295580
Molecular FormulaC117H133BBr3N19O19S2
Molecular Weight2424.12 g/mol
Exact Mass2419.71
IUPAC Name1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate
SMILESCC(C)(C)OC(=O)CC1CCNCC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2n[nH]c3ccc(-c4cnc5c(c4)cc(-c4ccccc4)n5S(=O)(=O)c4ccccc4)cc23)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2n[nH]c3ccc(Br)cc23)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2n[nH]c3ccc(Br)cc23)CC1.CC1(C)OB(c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)OC1(C)C.O=C(O)c1n[nH]c2ccc(Br)cc12
InChIInChI=1S/C37H36N6O5S.C25H25BN2O4S.2C18H23BrN4O3.C11H21NO2.C8H5BrN2O2/c1-37(2,3)48-36(45)39-28-16-18-42(19-17-28)35(44)33-30-21-25(14-15-31(30)40-41-33)27-20-26-22-32(24-10-6-4-7-11-24)43(34(26)38-23-27)49(46,47)29-12-8-5-9-13-29;1-24(2)25(3,4)32-26(31-24)20-15-19-16-22(18-11-7-5-8-12-18)28(23(19)27-17-20)33(29,30)21-13-9-6-10-14-21;2*1-18(2,3)26-17(25)20-12-6-8-23(9-7-12)16(24)15-13-10-11(19)4-5-14(13)21-22-15;1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h4-15,20-23,28H,16-19H2,1-3H3,(H,39,45)(H,40,41);5-17H,1-4H3;2*4-5,10,12H,6-9H2,1-3H3,(H,20,25)(H,21,22);9,12H,4-8H2,1-3H3;1-3H,(H,10,11)(H,12,13)
InChIKeyGLWHFXSTTQMSLJ-UHFFFAOYSA-N
XLogP21.50
TPSA488.65 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002424.12
LogP ≤ 521.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate with MolForge

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Related Compounds

1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-iodo-5-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;cyclohexatrienesulfonyl chloride;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;2-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 158177892
1-(benzenesulfonyl)-5-bromo-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine);6-bromopyridine-2-carboxylic acid;tert-butyl N-[1-[6-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate;bis(tert-butyl N-[1-(6-bromopyridine-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate);tert-butyl N-[1-[6-[2-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-pyrrolidin-3-ylcarbamate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158558273
3-bromo-5-[(4-methylpiperidin-1-yl)methyl]pyridine;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)-N-pyrazin-2-ylindazole-3-carboxamide;methane;5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1-(oxan-2-yl)-N-pyrazin-2-ylindazole-3-carboxamide;5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-N-pyrazin-2-yl-1H-indazole-3-carboxamide;3-[(4-methylpiperidin-1-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methylpropane;propane;pyrazin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-triiodopropane;vanadium
CID 159081845
3-bromo-5-[(4-methylpiperidin-1-yl)methyl]pyridine;5-bromo-1-(oxan-2-yl)indazole-3-carboxylic acid;5-bromo-1-(oxan-2-yl)-N-pyrazin-2-ylindazole-3-carboxamide;methane;5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1-(oxan-2-yl)-N-pyrazin-2-ylindazole-3-carboxamide;5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-N-pyrazin-2-yl-1H-indazole-3-carboxamide;3-[(4-methylpiperidin-1-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-methylpropane;pyrazin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-triiodopropane;vanadium
CID 161515699
sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride
CID 162110857
(3S)-4-(6-bromo-2-chloroquinazolin-4-yl)-3-phenylmorpholine;4-[2-chloro-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 167622351
CID 167653342
CID 167653342

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate?
The IUPAC name of 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate (CID 158295580) is 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate.
What is the SMILES notation for 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate?
The canonical SMILES for 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate is CC(C)(C)OC(=O)CC1CCNCC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2n[nH]c3ccc(-c4cnc5c(c4)cc(-c4ccccc4)n5S(=O)(=O)c4ccccc4)cc23)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2n[nH]c3ccc(Br)cc23)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2n[nH]c3ccc(Br)cc23)CC1.CC1(C)OB(c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)OC1(C)C.O=C(O)c1n[nH]c2ccc(Br)cc12.
What is the InChIKey of 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate?
The InChIKey is GLWHFXSTTQMSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O5S.C25H25BN2O4S.2C18H23BrN4O3.C11H21NO2.C8H5BrN2O2/c1-37(2,3)48-36(45)39-28-16-18-42(19-17-28)35(44)33-30-21-25(14-15-31(30)40-41-33)27-20-26-22-32(24-10-6-4-7-11-24)43(34(26)38-23-27)49(46,47)29-12-8-5-9-13-29;1-24(2)25(3,4)32-26(31-24)20-15-19-16-22(18-11-7-5-8-12-18)28(23(19)27-17-20)33(29,30)21-13-9-6-10-14-21;2*1-18(2,3)26-17(25)20-12-6-8-23(9-7-12)16(24)15-13-10-11(19)4-5-14(13)21-22-15;1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h4-15,20-23,28H,16-19H2,1-3H3,(H,39,45)(H,40,41);5-17H,1-4H3;2*4-5,10,12H,6-9H2,1-3H3,(H,20,25)(H,21,22);9,12H,4-8H2,1-3H3;1-3H,(H,10,11)(H,12,13).
What are the key properties of 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate?
1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate has a molecular weight of 2424.12 g/mol, XLogP of 21.50, 17 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-bromo-1H-indazole-3-carboxylic acid;tert-butyl N-[1-[5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-1H-indazole-3-carbonyl]piperidin-4-yl]carbamate;bis(tert-butyl N-[1-(5-bromo-1H-indazole-3-carbonyl)piperidin-4-yl]carbamate);tert-butyl 2-piperidin-4-ylacetate is sourced from PubChem (CID 158295580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).