S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine

C20H23N3OS — CID 170621320

IUPACS-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine
SMILESCOc1ccc2c(c1)c1c(n2Cc2ccc(SN)cc2)CNC(C)C1
InChIInChI=1S/C20H23N3OS/c1-13-9-17-18-10-15(24-2)5-8-19(18)23(20(17)11-22-13)12-14-3-6-16(25-21)7-4-14/h3-8,10,13,22H,9,11-12,21H2,1-2H3
InChIKeyOPQWUTKNBZTCJH-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.70
Rot. Bonds4

About S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine

S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine (PubChem CID 170621320) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine
PubChem CID170621320
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC NameS-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine
SMILESCOc1ccc2c(c1)c1c(n2Cc2ccc(SN)cc2)CNC(C)C1
InChIInChI=1S/C20H23N3OS/c1-13-9-17-18-10-15(24-2)5-8-19(18)23(20(17)11-22-13)12-14-3-6-16(25-21)7-4-14/h3-8,10,13,22H,9,11-12,21H2,1-2H3
InChIKeyOPQWUTKNBZTCJH-UHFFFAOYSA-N
XLogP3.70
TPSA52.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.70
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'}

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Related Compounds

S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine
CID 170621355
S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine
CID 174303203
ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 145194438
8-methoxy-3-methyl-5-(2-pyridin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 142758890
8-methoxy-3-methyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 51030571
8-methoxy-3-methyl-5-(2-piperidin-3-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 51030570
8-methoxy-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole
CID 170621348
N-hydroxy-4-[(6-methoxy-15-methyl-16-oxo-10,13,15-triazatetracyclo[11.3.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-10-yl)methyl]benzamide
CID 166835538
3-[(4-methoxyphenyl)methyl]-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137366393
1-benzyl-2-ethyl-5-methoxyindol-3-amine
CID 58986334
N-[9-[(3-fluorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 68528189
6-methoxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole
CID 170621370

Frequently Asked Questions

What is the IUPAC name of S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine (CID 170621320) is S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine is COc1ccc2c(c1)c1c(n2Cc2ccc(SN)cc2)CNC(C)C1.
What is the InChIKey of S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine?
The InChIKey is OPQWUTKNBZTCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-13-9-17-18-10-15(24-2)5-8-19(18)23(20(17)11-22-13)12-14-3-6-16(25-21)7-4-14/h3-8,10,13,22H,9,11-12,21H2,1-2H3.
What are the key properties of S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine?
S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine has a molecular weight of 353.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 170621320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).