methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C25H28N2O2S2 — CID 15384909

IUPACmethyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](CC2SCCCS2)N1Cc1ccccc1
InChIInChI=1S/C25H28N2O2S2/c1-29-25(28)22-14-19-18-10-5-6-11-20(18)26-24(19)21(15-23-30-12-7-13-31-23)27(22)16-17-8-3-2-4-9-17/h2-6,8-11,21-23,26H,7,12-16H2,1H3/t21-,22+/m0/s1
InChIKeyKLVBZQSLZRSTSZ-FCHUYYIVSA-N
MW452.65 g/mol
LogP5.40
Rot. Bonds5

About methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 15384909) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID15384909
Molecular FormulaC25H28N2O2S2
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Namemethyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](CC2SCCCS2)N1Cc1ccccc1
InChIInChI=1S/C25H28N2O2S2/c1-29-25(28)22-14-19-18-10-5-6-11-20(18)26-24(19)21(15-23-30-12-7-13-31-23)27(22)16-17-8-3-2-4-9-17/h2-6,8-11,21-23,26H,7,12-16H2,1H3/t21-,22+/m0/s1
InChIKeyKLVBZQSLZRSTSZ-FCHUYYIVSA-N
XLogP5.40
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 15384909) is methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](CC2SCCCS2)N1Cc1ccccc1.
What is the InChIKey of methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KLVBZQSLZRSTSZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-29-25(28)22-14-19-18-10-5-6-11-20(18)26-24(19)21(15-23-30-12-7-13-31-23)27(22)16-17-8-3-2-4-9-17/h2-6,8-11,21-23,26H,7,12-16H2,1H3/t21-,22+/m0/s1.
What are the key properties of methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 452.65 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 15384909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).