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

C68H66N8O11 — CID 158010218

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

tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine (PubChem CID 158010218) has the molecular formula C68H66N8O11 and a molecular weight of 1171.32 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;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-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine
• PubChem CID: 158010218
• Molecular Formula: C68H66N8O11
• Molecular Weight: 1171.32 g/mol
• Exact Mass: 1170.49
• IUPAC Name: tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine
• SMILES: CC(C)(C)OC(=O)c1ccccc1-c1ccc(Cn2ncc3cc(C(=O)O)ccc32)cc1.C[C@H](N)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H32N4O5.C26H24N2O4.C8H10N2O2/c1-22(24-13-16-28(17-14-24)38(41)42)36-32(39)26-15-18-31-27(19-26)20-35-37(31)21-23-9-11-25(12-10-23)29-7-5-6-8-30(29)33(40)43-34(2,3)4;1-26(2,3)32-25(31)22-7-5-4-6-21(22)18-10-8-17(9-11-18)16-28-23-13-12-19(24(29)30)14-20(23)15-27-28;1-6(9)7-2-4-8(5-3-7)10(11)12/h5-20,22H,21H2,1-4H3,(H,36,39);4-15H,16H2,1-3H3,(H,29,30);2-6H,9H2,1H3/t22-;;6-/m0.0/s1
• InChIKey: FEUGJLNPPBHACP-VUBYOMGWSA-N
• XLogP: 14.13
• TPSA: 266.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.32
LogP ≤ 5	14.13
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-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;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-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine (CID 158010218) is tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;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-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;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-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine is CC(C)(C)OC(=O)c1ccccc1-c1ccc(Cn2ncc3cc(C(=O)O)ccc32)cc1.C[C@H](N)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FEUGJLNPPBHACP-VUBYOMGWSA-N. The full InChI is InChI=1S/C34H32N4O5.C26H24N2O4.C8H10N2O2/c1-22(24-13-16-28(17-14-24)38(41)42)36-32(39)26-15-18-31-27(19-26)20-35-37(31)21-23-9-11-25(12-10-23)29-7-5-6-8-30(29)33(40)43-34(2,3)4;1-26(2,3)32-25(31)22-7-5-4-6-21(22)18-10-8-17(9-11-18)16-28-23-13-12-19(24(29)30)14-20(23)15-27-28;1-6(9)7-2-4-8(5-3-7)10(11)12/h5-20,22H,21H2,1-4H3,(H,36,39);4-15H,16H2,1-3H3,(H,29,30);2-6H,9H2,1H3/t22-;;6-/m0.0/s1.

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

tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;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 1171.32 g/mol, XLogP of 14.13, 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-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;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 158010218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).