methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H35ClN2O6S — CID 129040903

About methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129040903) has the molecular formula C32H35ClN2O6S and a molecular weight of 611.16 g/mol. Its IUPAC name is methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 129040903
• Molecular Formula: C32H35ClN2O6S
• Molecular Weight: 611.16 g/mol
• Exact Mass: 610.19
• IUPAC Name: methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C)c(NS(=O)(=O)CCl)c2[nH]c(-c3ccccc3)cc2c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C32H35ClN2O6S/c1-19-26(30(31(36)39-5)41-32(2,3)4)27(22-13-14-25-21(16-22)12-9-15-40-25)23-17-24(20-10-7-6-8-11-20)34-29(23)28(19)35-42(37,38)18-33/h6-8,10-11,13-14,16-17,30,34-35H,9,12,15,18H2,1-5H3
• InChIKey: DQFZTSVNFJMXBB-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 106.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.16
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129040903) is methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)c(NS(=O)(=O)CCl)c2[nH]c(-c3ccccc3)cc2c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is DQFZTSVNFJMXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O6S/c1-19-26(30(31(36)39-5)41-32(2,3)4)27(22-13-14-25-21(16-22)12-9-15-40-25)23-17-24(20-10-7-6-8-11-20)34-29(23)28(19)35-42(37,38)18-33/h6-8,10-11,13-14,16-17,30,34-35H,9,12,15,18H2,1-5H3.

What are the key properties of methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 611.16 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129040903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).