methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate

C16H10BrCl2NO2S — CID 135358560

IUPACmethyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(Sc3ccc(Cl)c(Cl)c3)c(Br)c2[nH]1
InChIInChI=1S/C16H10BrCl2NO2S/c1-22-16(21)12-6-8-2-5-13(14(17)15(8)20-12)23-9-3-4-10(18)11(19)7-9/h2-7,20H,1H3
InChIKeyMMANCEDCXAVMAI-UHFFFAOYSA-N
MW431.14 g/mol
LogP6.18
Rot. Bonds3

About methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate

methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate (PubChem CID 135358560) has the molecular formula C16H10BrCl2NO2S and a molecular weight of 431.14 g/mol. Its IUPAC name is methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate
PubChem CID135358560
Molecular FormulaC16H10BrCl2NO2S
Molecular Weight431.14 g/mol
Exact Mass428.90
IUPAC Namemethyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(Sc3ccc(Cl)c(Cl)c3)c(Br)c2[nH]1
InChIInChI=1S/C16H10BrCl2NO2S/c1-22-16(21)12-6-8-2-5-13(14(17)15(8)20-12)23-9-3-4-10(18)11(19)7-9/h2-7,20H,1H3
InChIKeyMMANCEDCXAVMAI-UHFFFAOYSA-N
XLogP6.18
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.14
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
CID 135358046
methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate
CID 142453809
methyl 5-methylsulfanyl-1H-indole-2-carboxylate
CID 145163605
methyl 7-hydroxy-1H-indole-2-carboxylate
CID 13089718
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
CID 114075144
methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate
CID 91531548
methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate
CID 83680640
3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 82802076
methyl 7-amino-1H-indole-2-carboxylate
CID 18550972
methyl 1H-pyrrolo[2,3-f]quinoline-2-carboxylate
CID 15629233

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate (CID 135358560) is methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate is COC(=O)c1cc2ccc(Sc3ccc(Cl)c(Cl)c3)c(Br)c2[nH]1.
What is the InChIKey of methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate?
The InChIKey is MMANCEDCXAVMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2NO2S/c1-22-16(21)12-6-8-2-5-13(14(17)15(8)20-12)23-9-3-4-10(18)11(19)7-9/h2-7,20H,1H3.
What are the key properties of methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate?
methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate has a molecular weight of 431.14 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 135358560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).