1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine

C31H26N3O5S- — CID 54250690

IUPAC1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine
SMILESCCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2N(C(=O)c2ccccc2)S(=O)[O-])cc1
InChIInChI=1S/C31H27N3O5S/c1-3-24-18-26-20(2)17-27(31(36)37)32-29(26)33(24)19-21-13-15-22(16-14-21)25-11-7-8-12-28(25)34(40(38)39)30(35)23-9-5-4-6-10-23/h4-18H,3,19H2,1-2H3,(H,36,37)(H,38,39)/p-1
InChIKeyLRVHKMXGPAEOFA-UHFFFAOYSA-M
MW552.63 g/mol
LogP5.76
Rot. Bonds8

About 1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine

1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine (PubChem CID 54250690) has the molecular formula C31H26N3O5S- and a molecular weight of 552.63 g/mol. Its IUPAC name is 1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine
PubChem CID54250690
Molecular FormulaC31H26N3O5S-
Molecular Weight552.63 g/mol
Exact Mass552.16
IUPAC Name1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine
SMILESCCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2N(C(=O)c2ccccc2)S(=O)[O-])cc1
InChIInChI=1S/C31H27N3O5S/c1-3-24-18-26-20(2)17-27(31(36)37)32-29(26)33(24)19-21-13-15-22(16-14-21)25-11-7-8-12-28(25)34(40(38)39)30(35)23-9-5-4-6-10-23/h4-18H,3,19H2,1-2H3,(H,36,37)(H,38,39)/p-1
InChIKeyLRVHKMXGPAEOFA-UHFFFAOYSA-M
XLogP5.76
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.76
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(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine
CID 54499907
1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine
CID 54392952
7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine
CID 54237333
4-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 19892186
3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 21470210
3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine
CID 54364029
3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 54240613
9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine
CID 54554604
2-ethyl-7-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 19802471
3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
CID 1174088
1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid
CID 11975311
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(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine (CID 54250690) is 1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine is CCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2N(C(=O)c2ccccc2)S(=O)[O-])cc1.
What is the InChIKey of 1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine?
The InChIKey is LRVHKMXGPAEOFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N3O5S/c1-3-24-18-26-20(2)17-27(31(36)37)32-29(26)33(24)19-21-13-15-22(16-14-21)25-11-7-8-12-28(25)34(40(38)39)30(35)23-9-5-4-6-10-23/h4-18H,3,19H2,1-2H3,(H,36,37)(H,38,39)/p-1.
What are the key properties of 1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine?
1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine has a molecular weight of 552.63 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-6-carboxy-2-ethyl-4-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54250690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).