tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate

C27H34Cl2N4O6 — CID 70660009

About tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate

tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate (PubChem CID 70660009) has the molecular formula C27H34Cl2N4O6 and a molecular weight of 581.50 g/mol. Its IUPAC name is tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate
• PubChem CID: 70660009
• Molecular Formula: C27H34Cl2N4O6
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.19
• IUPAC Name: tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(CCOc1ccc2c(Cl)nn(C(=O)OC(C)(C)C)c2c1)C[C@H](O)c1ccc(Cl)c(N)c1
• InChI: InChI=1S/C27H34Cl2N4O6/c1-26(2,3)38-24(35)32(15-22(34)16-7-10-19(28)20(30)13-16)11-12-37-17-8-9-18-21(14-17)33(31-23(18)29)25(36)39-27(4,5)6/h7-10,13-14,22,34H,11-12,15,30H2,1-6H3/t22-/m0/s1
• InChIKey: YYSJXUFLGIIMIM-QFIPXVFZSA-N
• XLogP: 6.06
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate?

The IUPAC name of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate (CID 70660009) is tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate is CC(C)(C)OC(=O)N(CCOc1ccc2c(Cl)nn(C(=O)OC(C)(C)C)c2c1)C[C@H](O)c1ccc(Cl)c(N)c1.

What is the InChIKey of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate?

The InChIKey is YYSJXUFLGIIMIM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34Cl2N4O6/c1-26(2,3)38-24(35)32(15-22(34)16-7-10-19(28)20(30)13-16)11-12-37-17-8-9-18-21(14-17)33(31-23(18)29)25(36)39-27(4,5)6/h7-10,13-14,22,34H,11-12,15,30H2,1-6H3/t22-/m0/s1.

What are the key properties of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate?

tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate has a molecular weight of 581.50 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate is sourced from PubChem (CID 70660009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).