3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate

C24H27BrN2OS2 — CID 59421552

IUPAC3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
SMILESCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)SCCC(C)C)cc1
InChIInChI=1S/C24H27BrN2OS2/c1-15(2)11-13-30-24(29)27-12-10-19-20-14-17(25)6-9-21(20)26-22(19)23(27)16-4-7-18(28-3)8-5-16/h4-9,14-15,23,26H,10-13H2,1-3H3
InChIKeyGQLQAWJIXFFKOK-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.95
Rot. Bonds5

About 3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate

3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (PubChem CID 59421552) has the molecular formula C24H27BrN2OS2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.

Molecular Properties

Compound Name3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
PubChem CID59421552
Molecular FormulaC24H27BrN2OS2
Molecular Weight503.53 g/mol
Exact Mass502.07
IUPAC Name3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
SMILESCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)SCCC(C)C)cc1
InChIInChI=1S/C24H27BrN2OS2/c1-15(2)11-13-30-24(29)27-12-10-19-20-14-17(25)6-9-21(20)26-22(19)23(27)16-4-7-18(28-3)8-5-16/h4-9,14-15,23,26H,10-13H2,1-3H3
InChIKeyGQLQAWJIXFFKOK-UHFFFAOYSA-N
XLogP6.95
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.95
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The IUPAC name of 3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (CID 59421552) is 3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.
What is the SMILES notation for 3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The canonical SMILES for 3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)SCCC(C)C)cc1.
What is the InChIKey of 3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The InChIKey is GQLQAWJIXFFKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2OS2/c1-15(2)11-13-30-24(29)27-12-10-19-20-14-17(25)6-9-21(20)26-22(19)23(27)16-4-7-18(28-3)8-5-16/h4-9,14-15,23,26H,10-13H2,1-3H3.
What are the key properties of 3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate has a molecular weight of 503.53 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is sourced from PubChem (CID 59421552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).