5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide

C26H20IN3O3S — CID 70934880

IUPAC5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide
SMILESCCS(=O)(=O)c1ccc2[nH]c(C(=O)Nc3ccc(I)c(-c4nccc5ccccc45)c3)cc2c1
InChIInChI=1S/C26H20IN3O3S/c1-2-34(32,33)19-8-10-23-17(13-19)14-24(30-23)26(31)29-18-7-9-22(27)21(15-18)25-20-6-4-3-5-16(20)11-12-28-25/h3-15,30H,2H2,1H3,(H,29,31)
InChIKeySPCOELJUPSGAMB-UHFFFAOYSA-N
MW581.44 g/mol
LogP6.03
Rot. Bonds5

About 5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide

5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide (PubChem CID 70934880) has the molecular formula C26H20IN3O3S and a molecular weight of 581.44 g/mol. Its IUPAC name is 5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide
PubChem CID70934880
Molecular FormulaC26H20IN3O3S
Molecular Weight581.44 g/mol
Exact Mass581.03
IUPAC Name5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide
SMILESCCS(=O)(=O)c1ccc2[nH]c(C(=O)Nc3ccc(I)c(-c4nccc5ccccc45)c3)cc2c1
InChIInChI=1S/C26H20IN3O3S/c1-2-34(32,33)19-8-10-23-17(13-19)14-24(30-23)26(31)29-18-7-9-22(27)21(15-18)25-20-6-4-3-5-16(20)11-12-28-25/h3-15,30H,2H2,1H3,(H,29,31)
InChIKeySPCOELJUPSGAMB-UHFFFAOYSA-N
XLogP6.03
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.44
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide
CID 89114220
3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide
CID 70934841
2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide
CID 70933669
5-fluoro-N-quinolin-6-yl-1H-indole-2-carboxamide
CID 4905152
N-[4-(methylsulfamoyl)phenyl]-1H-indole-2-carboxamide
CID 9188386
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1,3-thiazole-2-carboxamide
CID 70933691
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 70933679
N-[4-[butyl(methyl)sulfamoyl]phenyl]-1H-indole-2-carboxamide
CID 9223899
N-(3-acetamido-4-methylphenyl)-3H-benzo[e]indole-2-carboxamide
CID 87019067
N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
CID 70933654
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide
CID 71263531

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide (CID 70934880) is 5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide is CCS(=O)(=O)c1ccc2[nH]c(C(=O)Nc3ccc(I)c(-c4nccc5ccccc45)c3)cc2c1.
What is the InChIKey of 5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide?
The InChIKey is SPCOELJUPSGAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20IN3O3S/c1-2-34(32,33)19-8-10-23-17(13-19)14-24(30-23)26(31)29-18-7-9-22(27)21(15-18)25-20-6-4-3-5-16(20)11-12-28-25/h3-15,30H,2H2,1H3,(H,29,31).
What are the key properties of 5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide?
5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide has a molecular weight of 581.44 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70934880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).