(4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate

C21H21ClN2OS2 — CID 13375551

IUPAC(4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
SMILESOCC[C@H]1Cc2c([nH]c3ccccc23)CN1C(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2OS2/c22-15-7-5-14(6-8-15)13-27-21(26)24-12-20-18(11-16(24)9-10-25)17-3-1-2-4-19(17)23-20/h1-8,16,23,25H,9-13H2/t16-/m0/s1
InChIKeyGTLMOMUKDKVDEJ-INIZCTEOSA-N
MW417.00 g/mol
LogP5.15
Rot. Bonds4

About (4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate

(4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (PubChem CID 13375551) has the molecular formula C21H21ClN2OS2 and a molecular weight of 417.00 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
PubChem CID13375551
Molecular FormulaC21H21ClN2OS2
Molecular Weight417.00 g/mol
Exact Mass416.08
IUPAC Name(4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
SMILESOCC[C@H]1Cc2c([nH]c3ccccc23)CN1C(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2OS2/c22-15-7-5-14(6-8-15)13-27-21(26)24-12-20-18(11-16(24)9-10-25)17-3-1-2-4-19(17)23-20/h1-8,16,23,25H,9-13H2/t16-/m0/s1
InChIKeyGTLMOMUKDKVDEJ-INIZCTEOSA-N
XLogP5.15
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.00
LogP ≤ 55.15
H-Bond Donors ≤ 52
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 (4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The IUPAC name of (4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (CID 13375551) is (4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The canonical SMILES for (4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is OCC[C@H]1Cc2c([nH]c3ccccc23)CN1C(=S)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The InChIKey is GTLMOMUKDKVDEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN2OS2/c22-15-7-5-14(6-8-15)13-27-21(26)24-12-20-18(11-16(24)9-10-25)17-3-1-2-4-19(17)23-20/h1-8,16,23,25H,9-13H2/t16-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
(4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate has a molecular weight of 417.00 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is sourced from PubChem (CID 13375551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).