2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid

C22H18N6O5S — CID 167828382

IUPAC2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cn(CC(=O)O)cn3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C22H18N6O5S/c1-13-2-7-17(21-20(13)15(8-23)9-24-21)27-34(32,33)16-5-3-14(4-6-16)22(31)26-18-10-28(12-25-18)11-19(29)30/h2-7,9-10,12,24,27H,11H2,1H3,(H,26,31)(H,29,30)
InChIKeyMXDIRVWLLGGKAZ-UHFFFAOYSA-N
MW478.49 g/mol
LogP2.68
Rot. Bonds7

About 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid

2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid (PubChem CID 167828382) has the molecular formula C22H18N6O5S and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid
PubChem CID167828382
Molecular FormulaC22H18N6O5S
Molecular Weight478.49 g/mol
Exact Mass478.11
IUPAC Name2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cn(CC(=O)O)cn3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C22H18N6O5S/c1-13-2-7-17(21-20(13)15(8-23)9-24-21)27-34(32,33)16-5-3-14(4-6-16)22(31)26-18-10-28(12-25-18)11-19(29)30/h2-7,9-10,12,24,27H,11H2,1H3,(H,26,31)(H,29,30)
InChIKeyMXDIRVWLLGGKAZ-UHFFFAOYSA-N
XLogP2.68
TPSA169.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid
CID 167854147
1-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamic acid
CID 170332020
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-[(Z)-1,2-diaminoethenyl]benzenesulfonamide
CID 174263047
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-phenoxybenzenesulfonamide
CID 155116684
4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzamide
CID 167807391
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-fluoro-2-hydroxyethyl)pyrazole-4-sulfonamide
CID 155708776
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-[(2R)-1-fluoropropan-2-yl]pyrazole-4-sulfonamide
CID 155193431
3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide
CID 155193590
benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate
CID 166430256
4-(azidomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 126455838
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 164863806
methyl 2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-ethylimidazol-1-yl]acetate
CID 170949696

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid (CID 167828382) is 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cn(CC(=O)O)cn3)cc2)c2[nH]cc(C#N)c12.
What is the InChIKey of 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid?
The InChIKey is MXDIRVWLLGGKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O5S/c1-13-2-7-17(21-20(13)15(8-23)9-24-21)27-34(32,33)16-5-3-14(4-6-16)22(31)26-18-10-28(12-25-18)11-19(29)30/h2-7,9-10,12,24,27H,11H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid?
2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid has a molecular weight of 478.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid is sourced from PubChem (CID 167828382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).