1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine

C36H39N3O3S — CID 54499907

IUPAC1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine
SMILESCCCCc1cc(C)c2cc(CCCC)n(Cc3ccc(-c4ccccc4N(C(=O)c4ccccc4)S(=O)O)cc3)c2n1
InChIInChI=1S/C36H39N3O3S/c1-4-6-15-30-23-26(3)33-24-31(16-7-5-2)38(35(33)37-30)25-27-19-21-28(22-20-27)32-17-11-12-18-34(32)39(43(41)42)36(40)29-13-9-8-10-14-29/h8-14,17-24H,4-7,15-16,25H2,1-3H3,(H,41,42)
InChIKeyORKSTBZOIONVFD-UHFFFAOYSA-N
MW593.79 g/mol
LogP8.53
Rot. Bonds12

About 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine

1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine (PubChem CID 54499907) has the molecular formula C36H39N3O3S and a molecular weight of 593.79 g/mol. Its IUPAC name is 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine
PubChem CID54499907
Molecular FormulaC36H39N3O3S
Molecular Weight593.79 g/mol
Exact Mass593.27
IUPAC Name1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine
SMILESCCCCc1cc(C)c2cc(CCCC)n(Cc3ccc(-c4ccccc4N(C(=O)c4ccccc4)S(=O)O)cc3)c2n1
InChIInChI=1S/C36H39N3O3S/c1-4-6-15-30-23-26(3)33-24-31(16-7-5-2)38(35(33)37-30)25-27-19-21-28(22-20-27)32-17-11-12-18-34(32)39(43(41)42)36(40)29-13-9-8-10-14-29/h8-14,17-24H,4-7,15-16,25H2,1-3H3,(H,41,42)
InChIKeyORKSTBZOIONVFD-UHFFFAOYSA-N
XLogP8.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine
CID 54250690
1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine
CID 54392952
3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 21470210
4-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 19892186
9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine
CID 54554604
1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole
CID 54248895
7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine
CID 54237333
3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 54240613
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740399
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine (CID 54499907) is 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine is CCCCc1cc(C)c2cc(CCCC)n(Cc3ccc(-c4ccccc4N(C(=O)c4ccccc4)S(=O)O)cc3)c2n1.
What is the InChIKey of 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine?
The InChIKey is ORKSTBZOIONVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3S/c1-4-6-15-30-23-26(3)33-24-31(16-7-5-2)38(35(33)37-30)25-27-19-21-28(22-20-27)32-17-11-12-18-34(32)39(43(41)42)36(40)29-13-9-8-10-14-29/h8-14,17-24H,4-7,15-16,25H2,1-3H3,(H,41,42).
What are the key properties of 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine?
1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine has a molecular weight of 593.79 g/mol, XLogP of 8.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54499907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).