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

C34H31N3O5S — CID 54392952

IUPAC1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine
SMILESCCOC(=O)c1cc(C)c2cc(C3CC3)n(Cc3ccc(-c4ccccc4N(C(=O)c4ccccc4)S(=O)O)cc3)c2n1
InChIInChI=1S/C34H31N3O5S/c1-3-42-34(39)29-19-22(2)28-20-31(25-17-18-25)36(32(28)35-29)21-23-13-15-24(16-14-23)27-11-7-8-12-30(27)37(43(40)41)33(38)26-9-5-4-6-10-26/h4-16,19-20,25H,3,17-18,21H2,1-2H3,(H,40,41)
InChIKeyOFARXOZYPZJISM-UHFFFAOYSA-N
MW593.71 g/mol
LogP6.90
Rot. Bonds9

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

1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine (PubChem CID 54392952) has the molecular formula C34H31N3O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine
PubChem CID54392952
Molecular FormulaC34H31N3O5S
Molecular Weight593.71 g/mol
Exact Mass593.20
IUPAC Name1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine
SMILESCCOC(=O)c1cc(C)c2cc(C3CC3)n(Cc3ccc(-c4ccccc4N(C(=O)c4ccccc4)S(=O)O)cc3)c2n1
InChIInChI=1S/C34H31N3O5S/c1-3-42-34(39)29-19-22(2)28-20-31(25-17-18-25)36(32(28)35-29)21-23-13-15-24(16-14-23)27-11-7-8-12-30(27)37(43(40)41)33(38)26-9-5-4-6-10-26/h4-16,19-20,25H,3,17-18,21H2,1-2H3,(H,40,41)
InChIKeyOFARXOZYPZJISM-UHFFFAOYSA-N
XLogP6.90
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine
CID 54499907
3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 21470210
7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine
CID 54237333
2-cyclopropyl-4,6-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine
CID 19892174
3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 54240613
3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine
CID 54364029
9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine
CID 54554604
4-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 19892186
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10099246
ethyl 6-chloro-4-phenylquinoline-2-carboxylate
CID 53355070
1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole
CID 54248895

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine (CID 54392952) is 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine is CCOC(=O)c1cc(C)c2cc(C3CC3)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-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine?
The InChIKey is OFARXOZYPZJISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-3-42-34(39)29-19-22(2)28-20-31(25-17-18-25)36(32(28)35-29)21-23-13-15-24(16-14-23)27-11-7-8-12-30(27)37(43(40)41)33(38)26-9-5-4-6-10-26/h4-16,19-20,25H,3,17-18,21H2,1-2H3,(H,40,41).
What are the key properties of 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine?
1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine has a molecular weight of 593.71 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54392952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).