methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

C15H9Cl3N2O2S — CID 135358046

IUPACmethyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(Cl)nc(Sc3ccc(Cl)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C15H9Cl3N2O2S/c1-22-15(21)12-5-8-11(19-12)6-13(20-14(8)18)23-7-2-3-9(16)10(17)4-7/h2-6,19H,1H3
InChIKeyQNMPCTKLYOTMRV-UHFFFAOYSA-N
MW387.68 g/mol
LogP5.46
Rot. Bonds3

About methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 135358046) has the molecular formula C15H9Cl3N2O2S and a molecular weight of 387.68 g/mol. Its IUPAC name is methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
PubChem CID135358046
Molecular FormulaC15H9Cl3N2O2S
Molecular Weight387.68 g/mol
Exact Mass385.95
IUPAC Namemethyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(Cl)nc(Sc3ccc(Cl)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C15H9Cl3N2O2S/c1-22-15(21)12-5-8-11(19-12)6-13(20-14(8)18)23-7-2-3-9(16)10(17)4-7/h2-6,19H,1H3
InChIKeyQNMPCTKLYOTMRV-UHFFFAOYSA-N
XLogP5.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate
CID 142453809
methyl 7-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxylate
CID 135358560
methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
CID 114075144
methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate
CID 91531548
methyl 4-chloro-5-fluoro-1H-indole-2-carboxylate
CID 130408699
methyl 5-methylsulfanyl-1H-indole-2-carboxylate
CID 145163605
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694
methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate
CID 135358602
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
methyl 7-chloro-4-oxo-1H-quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate
CID 161384100
3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid
CID 71625515
methyl 5-fluoro-4-hydroxy-1H-indole-2-carboxylate
CID 131390068

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate?
The IUPAC name of methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate (CID 135358046) is methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate is COC(=O)c1cc2c(Cl)nc(Sc3ccc(Cl)c(Cl)c3)cc2[nH]1.
What is the InChIKey of methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate?
The InChIKey is QNMPCTKLYOTMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O2S/c1-22-15(21)12-5-8-11(19-12)6-13(20-14(8)18)23-7-2-3-9(16)10(17)4-7/h2-6,19H,1H3.
What are the key properties of methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate?
methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 387.68 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 135358046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).