tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate

C31H44N4O6S — CID 163860728

About tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate

tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate (PubChem CID 163860728) has the molecular formula C31H44N4O6S and a molecular weight of 600.78 g/mol. Its IUPAC name is tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
• PubChem CID: 163860728
• Molecular Formula: C31H44N4O6S
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.30
• IUPAC Name: tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
• SMILES: C=S(CC)OC(CN(CCOc1ccc2c(C)nn(C(=O)OC(C)(C)C)c2c1)C(=O)OC(C)(C)C)c1cccc(N)c1
• InChI: InChI=1S/C31H44N4O6S/c1-10-42(9)41-27(22-12-11-13-23(32)18-22)20-34(28(36)39-30(3,4)5)16-17-38-24-14-15-25-21(2)33-35(26(25)19-24)29(37)40-31(6,7)8/h11-15,18-19,27H,9-10,16-17,20,32H2,1-8H3
• InChIKey: PCHGHSXOVGOEPQ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?

The IUPAC name of tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate (CID 163860728) is tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate is C=S(CC)OC(CN(CCOc1ccc2c(C)nn(C(=O)OC(C)(C)C)c2c1)C(=O)OC(C)(C)C)c1cccc(N)c1.

What is the InChIKey of tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?

The InChIKey is PCHGHSXOVGOEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O6S/c1-10-42(9)41-27(22-12-11-13-23(32)18-22)20-34(28(36)39-30(3,4)5)16-17-38-24-14-15-25-21(2)33-35(26(25)19-24)29(37)40-31(6,7)8/h11-15,18-19,27H,9-10,16-17,20,32H2,1-8H3.

What are the key properties of tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?

tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate has a molecular weight of 600.78 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate is sourced from PubChem (CID 163860728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).