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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Related Compounds

4-(6,8-dimethoxy-4-methyl-2,3-dihydro-1H-pyrrolo[3,2-c]quinolin-1-yl)benzenol
CID 3714053
Nnc052090
CID 9888030
1-(2-hydroxy-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
CID 168289382
2-(3,5-dimethoxybenzyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 757991
2-(2-Benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 56838291
1-[(3,5-Dimethoxyphenyl)methyl]-3-nitrosoindol-2-ol
CID 136123424
4-[[4-[(9-Ethylcarbazol-3-yl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 3368243
2-(3,5-Dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-methylindole
CID 44142450
2-(3,5-Dimethoxyphenyl)-3-(3-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-methylindole
CID 44142455
4-(4-{2-[2-(3,5-Dimethoxy-phenyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenol
CID 44365281
1-Benzyl-3-[(4-methoxyphenyl)iminomethyl]indol-2-ol
CID 168295412
1-(3-Carbazol-9-ylpropyl)-4-(4-methoxyphenyl)piperidin-4-ol
CID 5311322

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).