methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate

C26H21BrCl2N2O3S — CID 135358834

IUPACmethyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C26H21BrCl2N2O3S/c1-30(2)25(32)16-6-4-15(5-7-16)14-31-23-12-18(35-17-8-9-21(28)22(29)11-17)10-20(27)19(23)13-24(31)26(33)34-3/h4-13H,14H2,1-3H3
InChIKeyLFEJQEOIYGAGKA-UHFFFAOYSA-N
MW592.34 g/mol
LogP7.40
Rot. Bonds6

About methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate

methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 135358834) has the molecular formula C26H21BrCl2N2O3S and a molecular weight of 592.34 g/mol. Its IUPAC name is methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate
PubChem CID135358834
Molecular FormulaC26H21BrCl2N2O3S
Molecular Weight592.34 g/mol
Exact Mass589.98
IUPAC Namemethyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C26H21BrCl2N2O3S/c1-30(2)25(32)16-6-4-15(5-7-16)14-31-23-12-18(35-17-8-9-21(28)22(29)11-17)10-20(27)19(23)13-24(31)26(33)34-3/h4-13H,14H2,1-3H3
InChIKeyLFEJQEOIYGAGKA-UHFFFAOYSA-N
XLogP7.40
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.34
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate with MolForge

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Related Compounds

4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
CID 158294300
4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide
CID 142453899
4-bromo-6-[(3,4-dichlorophenyl)methylsulfanyl]-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 142454195
methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
CID 135358870
6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid
CID 142454004
ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22311024
4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane
CID 142454121
4-(4-amino-3-chlorophenyl)sulfanyl-N,N-dimethylbenzamide
CID 57327360
methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate
CID 70000470
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate
CID 177222307
methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate (CID 135358834) is methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate is COC(=O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is LFEJQEOIYGAGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrCl2N2O3S/c1-30(2)25(32)16-6-4-15(5-7-16)14-31-23-12-18(35-17-8-9-21(28)22(29)11-17)10-20(27)19(23)13-24(31)26(33)34-3/h4-13H,14H2,1-3H3.
What are the key properties of methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate?
methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 592.34 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 135358834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).