methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate

C24H25ClN2O2S — CID 19786774

About methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate

methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate (PubChem CID 19786774) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate
• PubChem CID: 19786774
• Molecular Formula: C24H25ClN2O2S
• Molecular Weight: 441.00 g/mol
• Exact Mass: 440.13
• IUPAC Name: methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate
• SMILES: COC(=O)c1ccc(Cl)c2[nH]cc(CSCCC3CC(c4ccccc4)=CCN3)c12
• InChI: InChI=1S/C24H25ClN2O2S/c1-29-24(28)20-7-8-21(25)23-22(20)18(14-27-23)15-30-12-10-19-13-17(9-11-26-19)16-5-3-2-4-6-16/h2-9,14,19,26-27H,10-13,15H2,1H3
• InChIKey: RXHSSKZSFQAUIA-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 54.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.00
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate?

The IUPAC name of methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate (CID 19786774) is methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate.

What is the SMILES notation for methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate?

The canonical SMILES for methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate is COC(=O)c1ccc(Cl)c2[nH]cc(CSCCC3CC(c4ccccc4)=CCN3)c12.

What is the InChIKey of methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate?

The InChIKey is RXHSSKZSFQAUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-29-24(28)20-7-8-21(25)23-22(20)18(14-27-23)15-30-12-10-19-13-17(9-11-26-19)16-5-3-2-4-6-16/h2-9,14,19,26-27H,10-13,15H2,1H3.

What are the key properties of methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate?

methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate has a molecular weight of 441.00 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 19786774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).