methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate

C36H49N5O6S — CID 162435950

About methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate

methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate (PubChem CID 162435950) has the molecular formula C36H49N5O6S and a molecular weight of 679.88 g/mol. Its IUPAC name is methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate
• PubChem CID: 162435950
• Molecular Formula: C36H49N5O6S
• Molecular Weight: 679.88 g/mol
• Exact Mass: 679.34
• IUPAC Name: methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate
• SMILES: CCc1ccc2c(CCCOSC(C)(C)C)c(C(=O)OC)n(C)c2c1-c1c(COCc2cc(C=O)n(C)n2)nn(C2CCCCO2)c1C
• InChI: InChI=1S/C36H49N5O6S/c1-9-24-15-16-28-27(13-12-18-47-48-36(3,4)5)34(35(43)44-8)39(6)33(28)32(24)31-23(2)41(30-14-10-11-17-46-30)38-29(31)22-45-21-25-19-26(20-42)40(7)37-25/h15-16,19-20,30H,9-14,17-18,21-22H2,1-8H3
• InChIKey: YVGCKDIKZKKTJJ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 111.63 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.88
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate?

The IUPAC name of methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate (CID 162435950) is methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate.

What is the SMILES notation for methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate?

The canonical SMILES for methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate is CCc1ccc2c(CCCOSC(C)(C)C)c(C(=O)OC)n(C)c2c1-c1c(COCc2cc(C=O)n(C)n2)nn(C2CCCCO2)c1C.

What is the InChIKey of methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate?

The InChIKey is YVGCKDIKZKKTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O6S/c1-9-24-15-16-28-27(13-12-18-47-48-36(3,4)5)34(35(43)44-8)39(6)33(28)32(24)31-23(2)41(30-14-10-11-17-46-30)38-29(31)22-45-21-25-19-26(20-42)40(7)37-25/h15-16,19-20,30H,9-14,17-18,21-22H2,1-8H3.

What are the key properties of methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate?

methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate has a molecular weight of 679.88 g/mol, XLogP of 7.06, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate is sourced from PubChem (CID 162435950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).