methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate

C19H17N3O7S — CID 46276498

IUPACmethyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate
SMILESCOC(=O)Cn1cc(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17N3O7S/c1-12(23)13-3-5-14(6-4-13)20-30(27,28)18-10-21(11-19(24)29-2)17-8-7-15(22(25)26)9-16(17)18/h3-10,20H,11H2,1-2H3
InChIKeyYWUFZQWAGJTFAV-UHFFFAOYSA-N
MW431.43 g/mol
LogP2.73
Rot. Bonds7

About methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate

methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate (PubChem CID 46276498) has the molecular formula C19H17N3O7S and a molecular weight of 431.43 g/mol. Its IUPAC name is methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate
PubChem CID46276498
Molecular FormulaC19H17N3O7S
Molecular Weight431.43 g/mol
Exact Mass431.08
IUPAC Namemethyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate
SMILESCOC(=O)Cn1cc(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17N3O7S/c1-12(23)13-3-5-14(6-4-13)20-30(27,28)18-10-21(11-19(24)29-2)17-8-7-15(22(25)26)9-16(17)18/h3-10,20H,11H2,1-2H3
InChIKeyYWUFZQWAGJTFAV-UHFFFAOYSA-N
XLogP2.73
TPSA137.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate
CID 46374843
methyl 2-[3-[(3-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate
CID 46276521
methyl 2-[5-nitro-3-(pyridin-3-ylsulfamoyl)indol-1-yl]acetate
CID 46276499
methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate
CID 46627936
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475
2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide
CID 1238894
N-(4-acetylphenyl)-2,5-dichloro-4-methoxybenzenesulfonamide
CID 138998155
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate (CID 46276498) is methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate is COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate?
The InChIKey is YWUFZQWAGJTFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7S/c1-12(23)13-3-5-14(6-4-13)20-30(27,28)18-10-21(11-19(24)29-2)17-8-7-15(22(25)26)9-16(17)18/h3-10,20H,11H2,1-2H3.
What are the key properties of methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate?
methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate has a molecular weight of 431.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate is sourced from PubChem (CID 46276498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).