2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione

C26H24N2O2S — CID 127043741

IUPAC2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
SMILESCOc1cc(O)cc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3=S)c1
InChIInChI=1S/C26H24N2O2S/c1-30-21-14-19(13-20(29)15-21)17-28-24-10-6-5-9-22(24)23-11-12-27(26(31)25(23)28)16-18-7-3-2-4-8-18/h2-10,13-15,29H,11-12,16-17H2,1H3
InChIKeyIVOQLYVNKIOGJS-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.14
Rot. Bonds5

About 2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione

2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione (PubChem CID 127043741) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione.

Molecular Properties

Compound Name2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
PubChem CID127043741
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
SMILESCOc1cc(O)cc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3=S)c1
InChIInChI=1S/C26H24N2O2S/c1-30-21-14-19(13-20(29)15-21)17-28-24-10-6-5-9-22(24)23-11-12-27(26(31)25(23)28)16-18-7-3-2-4-8-18/h2-10,13-15,29H,11-12,16-17H2,1H3
InChIKeyIVOQLYVNKIOGJS-UHFFFAOYSA-N
XLogP5.14
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione?
The IUPAC name of 2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione (CID 127043741) is 2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione.
What is the SMILES notation for 2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione?
The canonical SMILES for 2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione is COc1cc(O)cc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3=S)c1.
What is the InChIKey of 2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione?
The InChIKey is IVOQLYVNKIOGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-30-21-14-19(13-20(29)15-21)17-28-24-10-6-5-9-22(24)23-11-12-27(26(31)25(23)28)16-18-7-3-2-4-8-18/h2-10,13-15,29H,11-12,16-17H2,1H3.
What are the key properties of 2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione?
2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione has a molecular weight of 428.56 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione is sourced from PubChem (CID 127043741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).