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

C19H17Cl2N3O4S — CID 146388025

IUPACmethyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)Nc2cccc(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C19H17Cl2N3O4S/c1-28-19(25)15-9-24(29(26,27)23-13-4-2-3-11(20)7-13)10-17-18(15)14-8-12(21)5-6-16(14)22-17/h2-8,15,22-23H,9-10H2,1H3
InChIKeyLCFSOFNMLWMAQI-UHFFFAOYSA-N
MW454.34 g/mol
LogP3.90
Rot. Bonds4

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

methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (PubChem CID 146388025) has the molecular formula C19H17Cl2N3O4S and a molecular weight of 454.34 g/mol. Its IUPAC name is methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
PubChem CID146388025
Molecular FormulaC19H17Cl2N3O4S
Molecular Weight454.34 g/mol
Exact Mass453.03
IUPAC Namemethyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)Nc2cccc(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C19H17Cl2N3O4S/c1-28-19(25)15-9-24(29(26,27)23-13-4-2-3-11(20)7-13)10-17-18(15)14-8-12(21)5-6-16(14)22-17/h2-8,15,22-23H,9-10H2,1H3
InChIKeyLCFSOFNMLWMAQI-UHFFFAOYSA-N
XLogP3.90
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 153405452
[6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol
CID 153405474
6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387587
4-[(3-chlorophenyl)sulfamoyl]-2-methylpiperazine-1-carboxylic acid
CID 126508192
methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate
CID 11442450
propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 156647566
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 134144323
N-(3-chlorophenyl)cyclopropanesulfonamide
CID 45497298
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
6-chloro-2-(4-methylphenyl)sulfonyl-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one
CID 101146741

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The IUPAC name of methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (CID 146388025) is methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is COC(=O)C1CN(S(=O)(=O)Nc2cccc(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c21.
What is the InChIKey of methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The InChIKey is LCFSOFNMLWMAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4S/c1-28-19(25)15-9-24(29(26,27)23-13-4-2-3-11(20)7-13)10-17-18(15)14-8-12(21)5-6-16(14)22-17/h2-8,15,22-23H,9-10H2,1H3.
What are the key properties of methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate has a molecular weight of 454.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 146388025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).