2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline

C25H28N3O3PS — CID 159934928

IUPAC2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3cc(-c4ccc(N)c(P(C)(C)=O)c4)cnc32)cc1
InChIInChI=1S/C25H28N3O3PS/c1-16(2)22-15-28(33(30,31)20-9-6-17(3)7-10-20)25-21(22)12-19(14-27-25)18-8-11-23(26)24(13-18)32(4,5)29/h6-16H,26H2,1-5H3
InChIKeyOACSVAYGDJYSSD-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.20
Rot. Bonds5

About 2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline

2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 159934928) has the molecular formula C25H28N3O3PS and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID159934928
Molecular FormulaC25H28N3O3PS
Molecular Weight481.56 g/mol
Exact Mass481.16
IUPAC Name2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3cc(-c4ccc(N)c(P(C)(C)=O)c4)cnc32)cc1
InChIInChI=1S/C25H28N3O3PS/c1-16(2)22-15-28(33(30,31)20-9-6-17(3)7-10-20)25-21(22)12-19(14-27-25)18-8-11-23(26)24(13-18)32(4,5)29/h6-16H,26H2,1-5H3
InChIKeyOACSVAYGDJYSSD-UHFFFAOYSA-N
XLogP5.20
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde
CID 155268495
5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine
CID 161006901
2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700180
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609
5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 175088289
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 175067202
2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline
CID 166504221
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359
(1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 156778039

Frequently Asked Questions

What is the IUPAC name of 2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline?
The IUPAC name of 2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline (CID 159934928) is 2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline.
What is the SMILES notation for 2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline?
The canonical SMILES for 2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline is Cc1ccc(S(=O)(=O)n2cc(C(C)C)c3cc(-c4ccc(N)c(P(C)(C)=O)c4)cnc32)cc1.
What is the InChIKey of 2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline?
The InChIKey is OACSVAYGDJYSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3O3PS/c1-16(2)22-15-28(33(30,31)20-9-6-17(3)7-10-20)25-21(22)12-19(14-27-25)18-8-11-23(26)24(13-18)32(4,5)29/h6-16H,26H2,1-5H3.
What are the key properties of 2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline?
2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 481.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 159934928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).