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

C21H22ClN3O2S — CID 153405481

IUPACmethyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN(SNCc2cccc(C)c2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C21H22ClN3O2S/c1-13-4-3-5-14(8-13)10-23-28-25-11-17(21(26)27-2)20-16-9-15(22)6-7-18(16)24-19(20)12-25/h3-9,17,23-24H,10-12H2,1-2H3
InChIKeyVYDJGZHCHGAKGF-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.55
Rot. Bonds5

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

methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (PubChem CID 153405481) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
PubChem CID153405481
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Namemethyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN(SNCc2cccc(C)c2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C21H22ClN3O2S/c1-13-4-3-5-14(8-13)10-23-28-25-11-17(21(26)27-2)20-16-9-15(22)6-7-18(16)24-19(20)12-25/h3-9,17,23-24H,10-12H2,1-2H3
InChIKeyVYDJGZHCHGAKGF-UHFFFAOYSA-N
XLogP4.55
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.55
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-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate with MolForge

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Related Compounds

methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 153405452
methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 146388025
methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 56858652
[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
2-(5-chloro-1H-indol-3-yl)-2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 113210043
5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431042
propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 156647566
1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074597
(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11674200
5-chloro-3-(3-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 22401464
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 118868560

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The IUPAC name of methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (CID 153405481) is methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is COC(=O)C1CN(SNCc2cccc(C)c2)Cc2[nH]c3ccc(Cl)cc3c21.
What is the InChIKey of methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The InChIKey is VYDJGZHCHGAKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13-4-3-5-14(8-13)10-23-28-25-11-17(21(26)27-2)20-16-9-15(22)6-7-18(16)24-19(20)12-25/h3-9,17,23-24H,10-12H2,1-2H3.
What are the key properties of methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate has a molecular weight of 415.95 g/mol, XLogP of 4.55, 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-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 153405481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).