methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate

C20H19Cl2N3O2S — CID 153405452

IUPACmethyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN(SNCc2ccccc2Cl)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C20H19Cl2N3O2S/c1-27-20(26)15-10-25(28-23-9-12-4-2-3-5-16(12)22)11-18-19(15)14-8-13(21)6-7-17(14)24-18/h2-8,15,23-24H,9-11H2,1H3
InChIKeyLKOXKQAXBZSUQM-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.90
Rot. Bonds5

About methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate

methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (PubChem CID 153405452) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
PubChem CID153405452
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC Namemethyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN(SNCc2ccccc2Cl)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C20H19Cl2N3O2S/c1-27-20(26)15-10-25(28-23-9-12-4-2-3-5-16(12)22)11-18-19(15)14-8-13(21)6-7-17(14)24-18/h2-8,15,23-24H,9-11H2,1H3
InChIKeyLKOXKQAXBZSUQM-UHFFFAOYSA-N
XLogP4.90
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 153405481
methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 146388025
methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 156647596
[6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol
CID 153405474
1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine
CID 153405393
propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 156647566
N-[[2-[(2-chlorophenyl)methyl]-7-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]-N-methylpropanamide
CID 142583135
[(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium
CID 153405346
methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 118868557
methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 134144323
(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11674200
methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate
CID 42535556

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The IUPAC name of methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (CID 153405452) is methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is COC(=O)C1CN(SNCc2ccccc2Cl)Cc2[nH]c3ccc(Cl)cc3c21.
What is the InChIKey of methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The InChIKey is LKOXKQAXBZSUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-27-20(26)15-10-25(28-23-9-12-4-2-3-5-16(12)22)11-18-19(15)14-8-13(21)6-7-17(14)24-18/h2-8,15,23-24H,9-11H2,1H3.
What are the key properties of methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate has a molecular weight of 436.36 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 153405452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).