methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate

C22H26N2O5S — CID 53105722

IUPACmethyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CN3C(=O)C(C)C)cc1
InChIInChI=1S/C22H26N2O5S/c1-14(2)20(25)24-13-22(3,4)18-12-17(10-11-19(18)24)30(27,28)23-16-8-6-15(7-9-16)21(26)29-5/h6-12,14,23H,13H2,1-5H3
InChIKeyYBKQAUATAWYRPM-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.55
Rot. Bonds5

About methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate

methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate (PubChem CID 53105722) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate
PubChem CID53105722
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CN3C(=O)C(C)C)cc1
InChIInChI=1S/C22H26N2O5S/c1-14(2)20(25)24-13-22(3,4)18-12-17(10-11-19(18)24)30(27,28)23-16-8-6-15(7-9-16)21(26)29-5/h6-12,14,23H,13H2,1-5H3
InChIKeyYBKQAUATAWYRPM-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105628
N-(3,5-dimethoxyphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105642
N-(3-acetylphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105681
N-(4-fluoro-2-methylphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105711
N-(2-ethoxyphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105705
N-[4-(diethylamino)-2-methylphenyl]-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105717
dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate
CID 101144422
1-(cyclopropanecarbonyl)-3,3-dimethyl-N-[4-(trifluoromethyl)phenyl]-2H-indole-5-sulfonamide
CID 53105827
1-(cyclopropanecarbonyl)-N-(3,5-dimethylphenyl)-3,3-dimethyl-2H-indole-5-sulfonamide
CID 53105806
1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one
CID 53105659
1-acetyl-N-(2,6-dimethylphenyl)-3,3-dimethyl-2H-indole-5-sulfonamide
CID 53105534
methyl 4-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
CID 92686187

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate (CID 53105722) is methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CN3C(=O)C(C)C)cc1.
What is the InChIKey of methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate?
The InChIKey is YBKQAUATAWYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14(2)20(25)24-13-22(3,4)18-12-17(10-11-19(18)24)30(27,28)23-16-8-6-15(7-9-16)21(26)29-5/h6-12,14,23H,13H2,1-5H3.
What are the key properties of methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate?
methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate has a molecular weight of 430.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate is sourced from PubChem (CID 53105722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).