methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate

C30H33N3O6S — CID 21357721

IUPACmethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C(C)CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C30H33N3O6S/c1-18-13-19(2)15-21(14-18)28-27(25-16-22(7-12-26(25)32-28)30(4,5)29(34)39-6)20(3)17-31-40(37,38)24-10-8-23(9-11-24)33(35)36/h7-16,20,31-32H,17H2,1-6H3
InChIKeyWBMSHAMRWSZOMC-UHFFFAOYSA-N
MW563.68 g/mol
LogP5.89
Rot. Bonds9

About methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate

methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate (PubChem CID 21357721) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate
PubChem CID21357721
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Namemethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C(C)CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C30H33N3O6S/c1-18-13-19(2)15-21(14-18)28-27(25-16-22(7-12-26(25)32-28)30(4,5)29(34)39-6)20(3)17-31-40(37,38)24-10-8-23(9-11-24)33(35)36/h7-16,20,31-32H,17H2,1-6H3
InChIKeyWBMSHAMRWSZOMC-UHFFFAOYSA-N
XLogP5.89
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane
CID 162183172
N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide
CID 54478802
2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
CID 10257059
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate
CID 70270558
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 75530455
N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide
CID 69379381
methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
CID 155270917
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate
CID 174444265
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate (CID 21357721) is methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C(C)CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate?
The InChIKey is WBMSHAMRWSZOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-18-13-19(2)15-21(14-18)28-27(25-16-22(7-12-26(25)32-28)30(4,5)29(34)39-6)20(3)17-31-40(37,38)24-10-8-23(9-11-24)33(35)36/h7-16,20,31-32H,17H2,1-6H3.
What are the key properties of methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate?
methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate has a molecular weight of 563.68 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 21357721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).