4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline

C54H55N9O5S2Si — CID 159860256

IUPAC4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(S(=O)(=O)c4ccccc4)c2)cn3[Si](C)(C)C(C)(C)C)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ncco2)cn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H35N5O2SSi.C24H20N4O3S/c1-30(2,3)39(6,7)34-21-28(24-19-32-35(20-24)38(36,37)26-11-9-8-10-12-26)27-17-23(18-31-29(27)34)22-13-15-25(16-14-22)33(4)5;1-27(2)19-10-8-17(9-11-19)18-14-21-22(24-25-12-13-31-24)16-28(23(21)26-15-18)32(29,30)20-6-4-3-5-7-20/h8-21H,1-7H3;3-16H,1-2H3
InChIKeyNRAZXMKQHQHMOP-UHFFFAOYSA-N
MW1002.31 g/mol
LogP11.38
Rot. Bonds11

About 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline

4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline (PubChem CID 159860256) has the molecular formula C54H55N9O5S2Si and a molecular weight of 1002.31 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
PubChem CID159860256
Molecular FormulaC54H55N9O5S2Si
Molecular Weight1002.31 g/mol
Exact Mass1001.35
IUPAC Name4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(S(=O)(=O)c4ccccc4)c2)cn3[Si](C)(C)C(C)(C)C)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ncco2)cn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H35N5O2SSi.C24H20N4O3S/c1-30(2,3)39(6,7)34-21-28(24-19-32-35(20-24)38(36,37)26-11-9-8-10-12-26)27-17-23(18-31-29(27)34)22-13-15-25(16-14-22)33(4)5;1-27(2)19-10-8-17(9-11-19)18-14-21-22(24-25-12-13-31-24)16-28(23(21)26-15-18)32(29,30)20-6-4-3-5-7-20/h8-21H,1-7H3;3-16H,1-2H3
InChIKeyNRAZXMKQHQHMOP-UHFFFAOYSA-N
XLogP11.38
TPSA154.25 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.31
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline with MolForge

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Related Compounds

4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 59812041
1-(Benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]silane
CID 157321194
1-(benzenesulfonyl)-3-(1-methylpyrrol-3-yl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;2-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 161225663
6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(2-phenyl-3H-pyrrol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 162230381
2-[4-[1-(Benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]-1,3-oxazole
CID 162760817

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline (CID 159860256) is 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(S(=O)(=O)c4ccccc4)c2)cn3[Si](C)(C)C(C)(C)C)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ncco2)cn3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The InChIKey is NRAZXMKQHQHMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2SSi.C24H20N4O3S/c1-30(2,3)39(6,7)34-21-28(24-19-32-35(20-24)38(36,37)26-11-9-8-10-12-26)27-17-23(18-31-29(27)34)22-13-15-25(16-14-22)33(4)5;1-27(2)19-10-8-17(9-11-19)18-14-21-22(24-25-12-13-31-24)16-28(23(21)26-15-18)32(29,30)20-6-4-3-5-7-20/h8-21H,1-7H3;3-16H,1-2H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline has a molecular weight of 1002.31 g/mol, XLogP of 11.38, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 159860256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).