tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine

C70H70N8O11 — CID 158455071

About tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine

tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine (PubChem CID 158455071) has the molecular formula C70H70N8O11 and a molecular weight of 1199.37 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine
• PubChem CID: 158455071
• Molecular Formula: C70H70N8O11
• Molecular Weight: 1199.37 g/mol
• Exact Mass: 1198.52
• IUPAC Name: tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine
• SMILES: C[C@H](N)c1ccc([N+](=O)[O-])cc1.Cc1nn(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.Cc1nn(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12
• InChI: InChI=1S/C35H34N4O5.C27H26N2O4.C8H10N2O2/c1-22(25-14-17-28(18-15-25)39(42)43)36-33(40)27-16-19-32-31(20-27)23(2)37-38(32)21-24-10-12-26(13-11-24)29-8-6-7-9-30(29)34(41)44-35(3,4)5;1-17-23-15-20(25(30)31)13-14-24(23)29(28-17)16-18-9-11-19(12-10-18)21-7-5-6-8-22(21)26(32)33-27(2,3)4;1-6(9)7-2-4-8(5-3-7)10(11)12/h6-20,22H,21H2,1-5H3,(H,36,40);5-15H,16H2,1-4H3,(H,30,31);2-6H,9H2,1H3/t22-;;6-/m0.0/s1
• InChIKey: HELWXRQDMSSAOL-VUBYOMGWSA-N
• XLogP: 14.74
• TPSA: 266.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.37
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine?

The IUPAC name of tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine (CID 158455071) is tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine.

What is the SMILES notation for tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine?

The canonical SMILES for tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine is C[C@H](N)c1ccc([N+](=O)[O-])cc1.Cc1nn(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.Cc1nn(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12.

What is the InChIKey of tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine?

The InChIKey is HELWXRQDMSSAOL-VUBYOMGWSA-N. The full InChI is InChI=1S/C35H34N4O5.C27H26N2O4.C8H10N2O2/c1-22(25-14-17-28(18-15-25)39(42)43)36-33(40)27-16-19-32-31(20-27)23(2)37-38(32)21-24-10-12-26(13-11-24)29-8-6-7-9-30(29)34(41)44-35(3,4)5;1-17-23-15-20(25(30)31)13-14-24(23)29(28-17)16-18-9-11-19(12-10-18)21-7-5-6-8-22(21)26(32)33-27(2,3)4;1-6(9)7-2-4-8(5-3-7)10(11)12/h6-20,22H,21H2,1-5H3,(H,36,40);5-15H,16H2,1-4H3,(H,30,31);2-6H,9H2,1H3/t22-;;6-/m0.0/s1.

What are the key properties of tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine?

tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine has a molecular weight of 1199.37 g/mol, XLogP of 14.74, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;3-methyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 158455071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).