methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate

C18H16ClNO4S — CID 11143341

IUPACmethyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C18H16ClNO4S/c1-10-4-7-15(11(2)8-10)25(22,23)17-13-9-12(19)5-6-14(13)20-16(17)18(21)24-3/h4-9,20H,1-3H3
InChIKeyYCSBFZZFIVNICP-UHFFFAOYSA-N
MW377.85 g/mol
LogP4.06
Rot. Bonds3

About methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate

methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate (PubChem CID 11143341) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate
PubChem CID11143341
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Namemethyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C18H16ClNO4S/c1-10-4-7-15(11(2)8-10)25(22,23)17-13-9-12(19)5-6-14(13)20-16(17)18(21)24-3/h4-9,20H,1-3H3
InChIKeyYCSBFZZFIVNICP-UHFFFAOYSA-N
XLogP4.06
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 506872
5-chloro-3-(2,4-dimethylphenyl)sulfonyl-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 3013827
methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate
CID 10903684
1-chloro-4-methylbenzene;5-chloro-3-(methylsulfamoyl)-1H-indole-2-carboxamide
CID 162220092
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-ethylsulfonyl-1H-indole-2-carboxamide
CID 155519742
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 3013828
5-chloro-3-(4-chlorophenyl)sulfonyl-1H-indole-2-carboxamide
CID 506869
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(3-hydroxyphenyl)-1H-indole-2-carboxamide
CID 162650463
N-(benzenesulfonyl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 155565781
5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
CID 118722692
methyl 3-amino-6-methyl-1H-indole-2-carboxylate
CID 4777916
methyl 5-chloro-3-phenylmethoxy-1H-indole-2-carboxylate
CID 142664195

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate (CID 11143341) is methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate?
The InChIKey is YCSBFZZFIVNICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c1-10-4-7-15(11(2)8-10)25(22,23)17-13-9-12(19)5-6-14(13)20-16(17)18(21)24-3/h4-9,20H,1-3H3.
What are the key properties of methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate?
methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate has a molecular weight of 377.85 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate is sourced from PubChem (CID 11143341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).