4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine

C98H129BBrIN12O8S2Si2Sn — CID 158260800

IUPAC4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine
SMILESCCCC[Sn](CCCC)(CCCC)c1cn([Si](C)(C)C(C)(C)C)c2ncc(-c3ccc(N(C)C)cc3)cc12.CN(C)c1ccc(-c2cnc3c(c2)c(B2OC(C)(C)C(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(Br)cn3COCC[Si](C)(C)C)cc1.Ic1cn(OOSc2ccccc2)c2ncc(N3CCOCC3)cc12
InChIInChI=1S/C27H30BN3O4S.C21H28BrN3OSi.C21H28N3Si.C17H16IN3O3S.3C4H9.Sn/c1-26(2)27(3,4)35-28(34-26)24-18-31(36(32,33)22-10-8-7-9-11-22)25-23(24)16-20(17-29-25)19-12-14-21(15-13-19)30(5)6;1-24(2)18-8-6-16(7-9-18)17-12-19-20(22)14-25(21(19)23-13-17)15-26-10-11-27(3,4)5;1-21(2,3)25(6,7)24-13-12-17-14-18(15-22-20(17)24)16-8-10-19(11-9-16)23(4)5;18-16-12-21(23-24-25-14-4-2-1-3-5-14)17-15(16)10-13(11-19-17)20-6-8-22-9-7-20;3*1-3-4-2;/h7-18H,1-6H3;6-9,12-14H,10-11,15H2,1-5H3;8-11,13-15H,1-7H3;1-5,10-12H,6-9H2;3*1,3-4H2,2H3;
InChIKeyGHVRXTJYOZTZDQ-UHFFFAOYSA-N
MW2059.82 g/mol
LogP23.37
Rot. Bonds30

About 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine

4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine (PubChem CID 158260800) has the molecular formula C98H129BBrIN12O8S2Si2Sn and a molecular weight of 2059.82 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine
PubChem CID158260800
Molecular FormulaC98H129BBrIN12O8S2Si2Sn
Molecular Weight2059.82 g/mol
Exact Mass2058.64
IUPAC Name4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine
SMILESCCCC[Sn](CCCC)(CCCC)c1cn([Si](C)(C)C(C)(C)C)c2ncc(-c3ccc(N(C)C)cc3)cc12.CN(C)c1ccc(-c2cnc3c(c2)c(B2OC(C)(C)C(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(Br)cn3COCC[Si](C)(C)C)cc1.Ic1cn(OOSc2ccccc2)c2ncc(N3CCOCC3)cc12
InChIInChI=1S/C27H30BN3O4S.C21H28BrN3OSi.C21H28N3Si.C17H16IN3O3S.3C4H9.Sn/c1-26(2)27(3,4)35-28(34-26)24-18-31(36(32,33)22-10-8-7-9-11-22)25-23(24)16-20(17-29-25)19-12-14-21(15-13-19)30(5)6;1-24(2)18-8-6-16(7-9-18)17-12-19-20(22)14-25(21(19)23-13-17)15-26-10-11-27(3,4)5;1-21(2,3)25(6,7)24-13-12-17-14-18(15-22-20(17)24)16-8-10-19(11-9-16)23(4)5;18-16-12-21(23-24-25-14-4-2-1-3-5-14)17-15(16)10-13(11-19-17)20-6-8-22-9-7-20;3*1-3-4-2;/h7-18H,1-6H3;6-9,12-14H,10-11,15H2,1-5H3;8-11,13-15H,1-7H3;1-5,10-12H,6-9H2;3*1,3-4H2,2H3;
InChIKeyGHVRXTJYOZTZDQ-UHFFFAOYSA-N
XLogP23.37
TPSA173.76 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002059.82
LogP ≤ 523.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine with MolForge

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Related Compounds

5-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl-dimethyl-[5-(2-phenoxyphenyl)-3-tributylstannylpyrrolo[2,3-b]pyridin-1-yl]silane;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-trimethylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine
CID 159042145
4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-iodo-5-(oxan-4-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 161158286

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine (CID 158260800) is 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine is CCCC[Sn](CCCC)(CCCC)c1cn([Si](C)(C)C(C)(C)C)c2ncc(-c3ccc(N(C)C)cc3)cc12.CN(C)c1ccc(-c2cnc3c(c2)c(B2OC(C)(C)C(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(Br)cn3COCC[Si](C)(C)C)cc1.Ic1cn(OOSc2ccccc2)c2ncc(N3CCOCC3)cc12.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine?
The InChIKey is GHVRXTJYOZTZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BN3O4S.C21H28BrN3OSi.C21H28N3Si.C17H16IN3O3S.3C4H9.Sn/c1-26(2)27(3,4)35-28(34-26)24-18-31(36(32,33)22-10-8-7-9-11-22)25-23(24)16-20(17-29-25)19-12-14-21(15-13-19)30(5)6;1-24(2)18-8-6-16(7-9-18)17-12-19-20(22)14-25(21(19)23-13-17)15-26-10-11-27(3,4)5;1-21(2,3)25(6,7)24-13-12-17-14-18(15-22-20(17)24)16-8-10-19(11-9-16)23(4)5;18-16-12-21(23-24-25-14-4-2-1-3-5-14)17-15(16)10-13(11-19-17)20-6-8-22-9-7-20;3*1-3-4-2;/h7-18H,1-6H3;6-9,12-14H,10-11,15H2,1-5H3;8-11,13-15H,1-7H3;1-5,10-12H,6-9H2;3*1,3-4H2,2H3;.
What are the key properties of 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine?
4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine has a molecular weight of 2059.82 g/mol, XLogP of 23.37, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-[tert-butyl(dimethyl)silyl]-3-tributylstannylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl)morpholine is sourced from PubChem (CID 158260800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).