bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine

C154H212BBr4ClF3IN24O37S16 — CID 161376314

IUPACbis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine
SMILESCC(C)(C)OC(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CCC1.CC(C)(C)OC(=O)N1C=C(c2cc3c(-c4ccc(S(C)(=O)=O)s4)ccnc3[nH]2)CCC1.CCCN.CS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C4CCCNC4)cc23)s1.CS(=O)(=O)c1ccc(Br)s1.Cc1ccc(S(=O)(=O)n2c(C3=CN(C(=O)OC(C)(C)C)CCC3)cc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C3=CN(C(=O)OC(C)(C)C)CCC3)cc3c(Br)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(I)cc3c(Br)ccnc32)cc1.NC1CCS(=O)(=O)C1.NC1CCS(=O)(=O)C1.NC1CCS(=O)(=O)CC1.NC1CCS(=O)(=O)CC1.NCCN.NCCO.NCCO.O=S(=O)(Cl)c1ccc(Br)s1
InChIInChI=1S/C30H38BN3O6S.C24H26BrN3O4S.C22H25N3O4S2.C17H19N3O2S2.C14H10BrIN2O2S.C11H16F3NO5S.C5H5BrO2S2.2C5H11NO2S.C4H2BrClO2S2.2C4H9NO2S.C3H9N.C2H8N2.2C2H7NO/c1-20-11-13-22(14-12-20)41(36,37)34-25(21-10-9-17-33(19-21)27(35)38-28(2,3)4)18-23-24(15-16-32-26(23)34)31-39-29(5,6)30(7,8)40-31;1-16-7-9-18(10-8-16)33(30,31)28-21(14-19-20(25)11-12-26-22(19)28)17-6-5-13-27(15-17)23(29)32-24(2,3)4;1-22(2,3)29-21(26)25-11-5-6-14(13-25)17-12-16-15(9-10-23-20(16)24-17)18-7-8-19(30-18)31(4,27)28;1-24(21,22)16-5-4-15(23-16)12-6-8-19-17-13(12)9-14(20-17)11-3-2-7-18-10-11;1-9-2-4-10(5-3-9)21(19,20)18-13(16)8-11-12(15)6-7-17-14(11)18;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(7,8)5-3-2-4(6)9-5;2*6-5-1-3-9(7,8)4-2-5;5-3-1-2-4(9-3)10(6,7)8;2*5-4-1-2-8(6,7)3-4;1-2-3-4;3*3-1-2-4/h11-16,18-19H,9-10,17H2,1-8H3;7-12,14-15H,5-6,13H2,1-4H3;7-10,12-13H,5-6,11H2,1-4H3,(H,23,24);4-6,8-9,11,18H,2-3,7,10H2,1H3,(H,19,20);2-8H,1H3;7H,4-6H2,1-3H3;2-3H,1H3;2*5H,1-4,6H2;1-2H;2*4H,1-3,5H2;2-4H2,1H3;1-4H2;2*4H,1-3H2
InChIKeyVRCZLMGBQDWDEP-UHFFFAOYSA-N
MW4054.37 g/mol
LogP24.67
Rot. Bonds23

About bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine

bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine (PubChem CID 161376314) has the molecular formula C154H212BBr4ClF3IN24O37S16 and a molecular weight of 4054.37 g/mol. Its IUPAC name is bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine.

Molecular Properties

Compound Namebis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine
PubChem CID161376314
Molecular FormulaC154H212BBr4ClF3IN24O37S16
Molecular Weight4054.37 g/mol
Exact Mass4046.65
IUPAC Namebis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine
SMILESCC(C)(C)OC(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CCC1.CC(C)(C)OC(=O)N1C=C(c2cc3c(-c4ccc(S(C)(=O)=O)s4)ccnc3[nH]2)CCC1.CCCN.CS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C4CCCNC4)cc23)s1.CS(=O)(=O)c1ccc(Br)s1.Cc1ccc(S(=O)(=O)n2c(C3=CN(C(=O)OC(C)(C)C)CCC3)cc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C3=CN(C(=O)OC(C)(C)C)CCC3)cc3c(Br)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(I)cc3c(Br)ccnc32)cc1.NC1CCS(=O)(=O)C1.NC1CCS(=O)(=O)C1.NC1CCS(=O)(=O)CC1.NC1CCS(=O)(=O)CC1.NCCN.NCCO.NCCO.O=S(=O)(Cl)c1ccc(Br)s1
InChIInChI=1S/C30H38BN3O6S.C24H26BrN3O4S.C22H25N3O4S2.C17H19N3O2S2.C14H10BrIN2O2S.C11H16F3NO5S.C5H5BrO2S2.2C5H11NO2S.C4H2BrClO2S2.2C4H9NO2S.C3H9N.C2H8N2.2C2H7NO/c1-20-11-13-22(14-12-20)41(36,37)34-25(21-10-9-17-33(19-21)27(35)38-28(2,3)4)18-23-24(15-16-32-26(23)34)31-39-29(5,6)30(7,8)40-31;1-16-7-9-18(10-8-16)33(30,31)28-21(14-19-20(25)11-12-26-22(19)28)17-6-5-13-27(15-17)23(29)32-24(2,3)4;1-22(2,3)29-21(26)25-11-5-6-14(13-25)17-12-16-15(9-10-23-20(16)24-17)18-7-8-19(30-18)31(4,27)28;1-24(21,22)16-5-4-15(23-16)12-6-8-19-17-13(12)9-14(20-17)11-3-2-7-18-10-11;1-9-2-4-10(5-3-9)21(19,20)18-13(16)8-11-12(15)6-7-17-14(11)18;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(7,8)5-3-2-4(6)9-5;2*6-5-1-3-9(7,8)4-2-5;5-3-1-2-4(9-3)10(6,7)8;2*5-4-1-2-8(6,7)3-4;1-2-3-4;3*3-1-2-4/h11-16,18-19H,9-10,17H2,1-8H3;7-12,14-15H,5-6,13H2,1-4H3;7-10,12-13H,5-6,11H2,1-4H3,(H,23,24);4-6,8-9,11,18H,2-3,7,10H2,1H3,(H,19,20);2-8H,1H3;7H,4-6H2,1-3H3;2-3H,1H3;2*5H,1-4,6H2;1-2H;2*4H,1-3,5H2;2-4H2,1H3;1-4H2;2*4H,1-3H2
InChIKeyVRCZLMGBQDWDEP-UHFFFAOYSA-N
XLogP24.67
TPSA953.02 Ų
H-Bond Donors14
H-Bond Acceptors59
Rotatable Bonds23
Heavy Atoms241
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004054.37
LogP ≤ 524.67
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine?
The IUPAC name of bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine (CID 161376314) is bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine.
What is the SMILES notation for bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine?
The canonical SMILES for bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine is CC(C)(C)OC(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CCC1.CC(C)(C)OC(=O)N1C=C(c2cc3c(-c4ccc(S(C)(=O)=O)s4)ccnc3[nH]2)CCC1.CCCN.CS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C4CCCNC4)cc23)s1.CS(=O)(=O)c1ccc(Br)s1.Cc1ccc(S(=O)(=O)n2c(C3=CN(C(=O)OC(C)(C)C)CCC3)cc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C3=CN(C(=O)OC(C)(C)C)CCC3)cc3c(Br)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(I)cc3c(Br)ccnc32)cc1.NC1CCS(=O)(=O)C1.NC1CCS(=O)(=O)C1.NC1CCS(=O)(=O)CC1.NC1CCS(=O)(=O)CC1.NCCN.NCCO.NCCO.O=S(=O)(Cl)c1ccc(Br)s1.
What is the InChIKey of bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine?
The InChIKey is VRCZLMGBQDWDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BN3O6S.C24H26BrN3O4S.C22H25N3O4S2.C17H19N3O2S2.C14H10BrIN2O2S.C11H16F3NO5S.C5H5BrO2S2.2C5H11NO2S.C4H2BrClO2S2.2C4H9NO2S.C3H9N.C2H8N2.2C2H7NO/c1-20-11-13-22(14-12-20)41(36,37)34-25(21-10-9-17-33(19-21)27(35)38-28(2,3)4)18-23-24(15-16-32-26(23)34)31-39-29(5,6)30(7,8)40-31;1-16-7-9-18(10-8-16)33(30,31)28-21(14-19-20(25)11-12-26-22(19)28)17-6-5-13-27(15-17)23(29)32-24(2,3)4;1-22(2,3)29-21(26)25-11-5-6-14(13-25)17-12-16-15(9-10-23-20(16)24-17)18-7-8-19(30-18)31(4,27)28;1-24(21,22)16-5-4-15(23-16)12-6-8-19-17-13(12)9-14(20-17)11-3-2-7-18-10-11;1-9-2-4-10(5-3-9)21(19,20)18-13(16)8-11-12(15)6-7-17-14(11)18;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(7,8)5-3-2-4(6)9-5;2*6-5-1-3-9(7,8)4-2-5;5-3-1-2-4(9-3)10(6,7)8;2*5-4-1-2-8(6,7)3-4;1-2-3-4;3*3-1-2-4/h11-16,18-19H,9-10,17H2,1-8H3;7-12,14-15H,5-6,13H2,1-4H3;7-10,12-13H,5-6,11H2,1-4H3,(H,23,24);4-6,8-9,11,18H,2-3,7,10H2,1H3,(H,19,20);2-8H,1H3;7H,4-6H2,1-3H3;2-3H,1H3;2*5H,1-4,6H2;1-2H;2*4H,1-3,5H2;2-4H2,1H3;1-4H2;2*4H,1-3H2.
What are the key properties of bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine?
bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine has a molecular weight of 4054.37 g/mol, XLogP of 24.67, 23 rotatable bonds, 14 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethanol);4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-5-methylsulfonylthiophene;5-bromothiophene-2-sulfonyl chloride;tert-butyl 5-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[4-(5-methylsulfonylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;bis(1,1-dioxothian-4-amine);bis(1,1-dioxothiolan-3-amine);ethane-1,2-diamine;4-(5-methylsulfonylthiophen-2-yl)-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;propan-1-amine is sourced from PubChem (CID 161376314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).