tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron

C21H21Cl2FeN2O4S- — CID 145476753

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron (PubChem CID 145476753) has the molecular formula C21H21Cl2FeN2O4S- and a molecular weight of 524.23 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron
• PubChem CID: 145476753
• Molecular Formula: C21H21Cl2FeN2O4S-
• Molecular Weight: 524.23 g/mol
• Exact Mass: 523.00
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron
• SMILES: Cn1c[c-]c2ccc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc21.[Fe]
• InChI: InChI=1S/C21H21Cl2N2O4S.Fe/c1-21(2,3)29-20(26)13-25(17-6-5-14-7-8-24(4)19(14)12-17)30(27,28)18-10-15(22)9-16(23)11-18;/h5-6,8-12H,13H2,1-4H3;/q-1
• InChIKey: JRVMZGIFQPDNAQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 68.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.23
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron?

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron (CID 145476753) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron.

What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron?

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron is Cn1c[c-]c2ccc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc21.[Fe].

What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron?

The InChIKey is JRVMZGIFQPDNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N2O4S.Fe/c1-21(2,3)29-20(26)13-25(17-6-5-14-7-8-24(4)19(14)12-17)30(27,28)18-10-15(22)9-16(23)11-18;/h5-6,8-12H,13H2,1-4H3;/q-1;.

What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron?

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron has a molecular weight of 524.23 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron is sourced from PubChem (CID 145476753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).