1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine

C66H60N6O11 — CID 160692287

About 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine

1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine (PubChem CID 160692287) has the molecular formula C66H60N6O11 and a molecular weight of 1113.24 g/mol. Its IUPAC name is 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine.

Molecular Properties

• Compound Name: 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine
• PubChem CID: 160692287
• Molecular Formula: C66H60N6O11
• Molecular Weight: 1113.24 g/mol
• Exact Mass: 1112.43
• IUPAC Name: 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine
• SMILES: CCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](C)c4ccc([N+](=O)[O-])cc4)ccc32)cc1.CCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)O)ccc32)cc1.C[C@H](N)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H29N3O5.C25H21NO4.C8H10N2O2/c1-3-41-33(38)25-10-8-24(9-11-25)30-7-5-4-6-28(30)21-35-19-18-26-20-27(14-17-31(26)35)32(37)34-22(2)23-12-15-29(16-13-23)36(39)40;1-2-30-25(29)18-9-7-17(8-10-18)22-6-4-3-5-21(22)16-26-14-13-19-15-20(24(27)28)11-12-23(19)26;1-6(9)7-2-4-8(5-3-7)10(11)12/h4-20,22H,3,21H2,1-2H3,(H,34,37);3-15H,2,16H2,1H3,(H,27,28);2-6H,9H2,1H3/t22-;;6-/m0.0/s1
• InChIKey: RPOGHYXATRRLHG-VUBYOMGWSA-N
• XLogP: 13.78
• TPSA: 241.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.24
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine?

The IUPAC name of 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine (CID 160692287) is 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine.

What is the SMILES notation for 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine?

The canonical SMILES for 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine is CCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](C)c4ccc([N+](=O)[O-])cc4)ccc32)cc1.CCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)O)ccc32)cc1.C[C@H](N)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine?

The InChIKey is RPOGHYXATRRLHG-VUBYOMGWSA-N. The full InChI is InChI=1S/C33H29N3O5.C25H21NO4.C8H10N2O2/c1-3-41-33(38)25-10-8-24(9-11-25)30-7-5-4-6-28(30)21-35-19-18-26-20-27(14-17-31(26)35)32(37)34-22(2)23-12-15-29(16-13-23)36(39)40;1-2-30-25(29)18-9-7-17(8-10-18)22-6-4-3-5-21(22)16-26-14-13-19-15-20(24(27)28)11-12-23(19)26;1-6(9)7-2-4-8(5-3-7)10(11)12/h4-20,22H,3,21H2,1-2H3,(H,34,37);3-15H,2,16H2,1H3,(H,27,28);2-6H,9H2,1H3/t22-;;6-/m0.0/s1.

What are the key properties of 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine?

1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine has a molecular weight of 1113.24 g/mol, XLogP of 13.78, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 160692287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).