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

C26H24N2OS — CID 89188498

IUPAC2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
SMILESCOc1cccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3=S)c1
InChIInChI=1S/C26H24N2OS/c1-29-21-11-7-10-20(16-21)18-28-24-13-6-5-12-22(24)23-14-15-27(26(30)25(23)28)17-19-8-3-2-4-9-19/h2-13,16H,14-15,17-18H2,1H3
InChIKeyXDMIIORRGLGJFQ-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.43
Rot. Bonds5

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

2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione (PubChem CID 89188498) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione.

Molecular Properties

Compound Name2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
PubChem CID89188498
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
SMILESCOc1cccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3=S)c1
InChIInChI=1S/C26H24N2OS/c1-29-21-11-7-10-20(16-21)18-28-24-13-6-5-12-22(24)23-14-15-27(26(30)25(23)28)17-19-8-3-2-4-9-19/h2-13,16H,14-15,17-18H2,1H3
InChIKeyXDMIIORRGLGJFQ-UHFFFAOYSA-N
XLogP5.43
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 127043741
2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 71618561
2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
CID 53373330
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832
4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide
CID 70800165
1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone
CID 159857118
[4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone
CID 70465473
10-benzyl-3-methoxyacridin-9-one
CID 12751573
1-benzyl-3-[(3-methoxyphenyl)methyl]-4-methyl-2H-imidazole
CID 174611565
5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026427
3-[(3-methoxyphenyl)methyl]-1-methylquinazoline-2,4-dione
CID 91254141
5-benzyl-8-methoxybenzo[b]carbazole-6,11-dione
CID 12049959

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione?
The IUPAC name of 2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione (CID 89188498) is 2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione.
What is the SMILES notation for 2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione?
The canonical SMILES for 2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione is COc1cccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3=S)c1.
What is the InChIKey of 2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione?
The InChIKey is XDMIIORRGLGJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS/c1-29-21-11-7-10-20(16-21)18-28-24-13-6-5-12-22(24)23-14-15-27(26(30)25(23)28)17-19-8-3-2-4-9-19/h2-13,16H,14-15,17-18H2,1H3.
What are the key properties of 2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione?
2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione has a molecular weight of 412.56 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione is sourced from PubChem (CID 89188498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).