N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide

C18H17IN4O4S — CID 137149870

IUPACN-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCn1c(O)c(/N=N/C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C18H17IN4O4S/c1-22-15-6-4-3-5-14(15)17(18(22)25)21-20-16(24)11-23(28(2,26)27)13-9-7-12(19)8-10-13/h3-10,25H,11H2,1-2H3/b21-20+
InChIKeyKMGLZBQKLKRAAY-QZQOTICOSA-N
MW512.33 g/mol
LogP3.57
Rot. Bonds5

About N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide

N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide (PubChem CID 137149870) has the molecular formula C18H17IN4O4S and a molecular weight of 512.33 g/mol. Its IUPAC name is N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide
PubChem CID137149870
Molecular FormulaC18H17IN4O4S
Molecular Weight512.33 g/mol
Exact Mass512.00
IUPAC NameN-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCn1c(O)c(/N=N/C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C18H17IN4O4S/c1-22-15-6-4-3-5-14(15)17(18(22)25)21-20-16(24)11-23(28(2,26)27)13-9-7-12(19)8-10-13/h3-10,25H,11H2,1-2H3/b21-20+
InChIKeyKMGLZBQKLKRAAY-QZQOTICOSA-N
XLogP3.57
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068684
2-(4-ethyl-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137143533
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 137143472
2-(2-fluoro-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137149883
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068586
2-(2,3-dichloro-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137143636
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068669
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodophenoxy)acetamide
CID 1138559
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068604
N-(2-hydroxy-1-methylindol-3-yl)imino-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 135993419
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(2-methylanilino)acetamide
CID 3371203
N-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2352943

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide (CID 137149870) is N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide is Cn1c(O)c(/N=N/C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c2ccccc21.
What is the InChIKey of N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The InChIKey is KMGLZBQKLKRAAY-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17IN4O4S/c1-22-15-6-4-3-5-14(15)17(18(22)25)21-20-16(24)11-23(28(2,26)27)13-9-7-12(19)8-10-13/h3-10,25H,11H2,1-2H3/b21-20+.
What are the key properties of N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide?
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide has a molecular weight of 512.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 137149870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).