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

C22H15Cl2NO2S — CID 142453809

IUPACmethyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)cc(Sc3ccc(Cl)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C22H15Cl2NO2S/c1-27-22(26)21-12-17-16(13-5-3-2-4-6-13)9-15(11-20(17)25-21)28-14-7-8-18(23)19(24)10-14/h2-12,25H,1H3
InChIKeyOQOVSOXKBVSPTN-UHFFFAOYSA-N
MW428.34 g/mol
LogP7.08
Rot. Bonds4

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

methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate (PubChem CID 142453809) has the molecular formula C22H15Cl2NO2S and a molecular weight of 428.34 g/mol. Its IUPAC name is methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate
PubChem CID142453809
Molecular FormulaC22H15Cl2NO2S
Molecular Weight428.34 g/mol
Exact Mass427.02
IUPAC Namemethyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)cc(Sc3ccc(Cl)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C22H15Cl2NO2S/c1-27-22(26)21-12-17-16(13-5-3-2-4-6-13)9-15(11-20(17)25-21)28-14-7-8-18(23)19(24)10-14/h2-12,25H,1H3
InChIKeyOQOVSOXKBVSPTN-UHFFFAOYSA-N
XLogP7.08
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate (CID 142453809) is methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate is COC(=O)c1cc2c(-c3ccccc3)cc(Sc3ccc(Cl)c(Cl)c3)cc2[nH]1.
What is the InChIKey of methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate?
The InChIKey is OQOVSOXKBVSPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO2S/c1-27-22(26)21-12-17-16(13-5-3-2-4-6-13)9-15(11-20(17)25-21)28-14-7-8-18(23)19(24)10-14/h2-12,25H,1H3.
What are the key properties of methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate?
methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate has a molecular weight of 428.34 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate is sourced from PubChem (CID 142453809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).