sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate

C82H87BBr2Cl7N16NaO11S2 — CID 158909778

IUPACsodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate
SMILESCCS(=O)(=O)Cl.Cc1ccc(CCl)cc1.Cc1ccc(Cn2cnc3c(Cl)cc(Cl)nc32)cc1.Cc1ccc(Cn2cnc3c(N)cc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1.Clc1cc(Cl)c2c(n1)CC=N2.Cn1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2c1=O.Cn1cc(Br)c2cc[nH]c2c1=O.N.O.[Na+].[OH-]
InChIInChI=1S/C15H13BrN2O3S.C14H19BN2O3.C14H11Cl2N3.C14H13ClN4.C8H7BrN2O.C8H9Cl.C7H4Cl2N2.C2H5ClO2S.H3N.Na.2H2O/c1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18;1-13(2)14(3,4)20-15(19-13)10-8-17(5)12(18)11-9(10)6-7-16-11;1-9-2-4-10(5-3-9)7-19-8-17-13-11(15)6-12(16)18-14(13)19;1-9-2-4-10(5-3-9)7-19-8-17-13-11(16)6-12(15)18-14(13)19;1-11-4-6(9)5-2-3-10-7(5)8(11)12;1-7-2-4-8(6-9)5-3-7;8-4-3-6(9)11-5-1-2-10-7(4)5;1-2-6(3,4)5;;;;/h3-9H,1-2H3;6-8,16H,1-5H3;2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H2,16,18);2-4,10H,1H3;2-5H,6H2,1H3;2-3H,1H2;2H2,1H3;1H3;;2*1H2/q;;;;;;;;;+1;;/p-1
InChIKeyNLJWQCBHTIIUNX-UHFFFAOYSA-M
MW1978.61 g/mol
LogP14.68
Rot. Bonds9

About sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate

sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate (PubChem CID 158909778) has the molecular formula C82H87BBr2Cl7N16NaO11S2 and a molecular weight of 1978.61 g/mol. Its IUPAC name is sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate.

Molecular Properties

Compound Namesodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate
PubChem CID158909778
Molecular FormulaC82H87BBr2Cl7N16NaO11S2
Molecular Weight1978.61 g/mol
Exact Mass1972.24
IUPAC Namesodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate
SMILESCCS(=O)(=O)Cl.Cc1ccc(CCl)cc1.Cc1ccc(Cn2cnc3c(Cl)cc(Cl)nc32)cc1.Cc1ccc(Cn2cnc3c(N)cc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1.Clc1cc(Cl)c2c(n1)CC=N2.Cn1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2c1=O.Cn1cc(Br)c2cc[nH]c2c1=O.N.O.[Na+].[OH-]
InChIInChI=1S/C15H13BrN2O3S.C14H19BN2O3.C14H11Cl2N3.C14H13ClN4.C8H7BrN2O.C8H9Cl.C7H4Cl2N2.C2H5ClO2S.H3N.Na.2H2O/c1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18;1-13(2)14(3,4)20-15(19-13)10-8-17(5)12(18)11-9(10)6-7-16-11;1-9-2-4-10(5-3-9)7-19-8-17-13-11(15)6-12(16)18-14(13)19;1-9-2-4-10(5-3-9)7-19-8-17-13-11(16)6-12(15)18-14(13)19;1-11-4-6(9)5-2-3-10-7(5)8(11)12;1-7-2-4-8(6-9)5-3-7;8-4-3-6(9)11-5-1-2-10-7(4)5;1-2-6(3,4)5;;;;/h3-9H,1-2H3;6-8,16H,1-5H3;2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H2,16,18);2-4,10H,1H3;2-5H,6H2,1H3;2-3H,1H2;2H2,1H3;1H3;;2*1H2/q;;;;;;;;;+1;;/p-1
InChIKeyNLJWQCBHTIIUNX-UHFFFAOYSA-M
XLogP14.68
TPSA398.44 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001978.61
LogP ≤ 514.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate?
The IUPAC name of sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate (CID 158909778) is sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate.
What is the SMILES notation for sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate?
The canonical SMILES for sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate is CCS(=O)(=O)Cl.Cc1ccc(CCl)cc1.Cc1ccc(Cn2cnc3c(Cl)cc(Cl)nc32)cc1.Cc1ccc(Cn2cnc3c(N)cc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1.Clc1cc(Cl)c2c(n1)CC=N2.Cn1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2c1=O.Cn1cc(Br)c2cc[nH]c2c1=O.N.O.[Na+].[OH-].
What is the InChIKey of sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate?
The InChIKey is NLJWQCBHTIIUNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13BrN2O3S.C14H19BN2O3.C14H11Cl2N3.C14H13ClN4.C8H7BrN2O.C8H9Cl.C7H4Cl2N2.C2H5ClO2S.H3N.Na.2H2O/c1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18;1-13(2)14(3,4)20-15(19-13)10-8-17(5)12(18)11-9(10)6-7-16-11;1-9-2-4-10(5-3-9)7-19-8-17-13-11(15)6-12(16)18-14(13)19;1-9-2-4-10(5-3-9)7-19-8-17-13-11(16)6-12(15)18-14(13)19;1-11-4-6(9)5-2-3-10-7(5)8(11)12;1-7-2-4-8(6-9)5-3-7;8-4-3-6(9)11-5-1-2-10-7(4)5;1-2-6(3,4)5;;;;/h3-9H,1-2H3;6-8,16H,1-5H3;2-6,8H,7H2,1H3;2-6,8H,7H2,1H3,(H2,16,18);2-4,10H,1H3;2-5H,6H2,1H3;2-3H,1H2;2H2,1H3;1H3;;2*1H2/q;;;;;;;;;+1;;/p-1.
What are the key properties of sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate?
sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate has a molecular weight of 1978.61 g/mol, XLogP of 14.68, 9 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-bromo-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;1-(chloromethyl)-4-methylbenzene;5-chloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine;5,7-dichloro-3H-pyrrolo[3,2-b]pyridine;ethanesulfonyl chloride;6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridin-7-one;hydroxide;hydrate is sourced from PubChem (CID 158909778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).