1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine

C70H68N6O11 — CID 157194378

About 1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine

1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine (PubChem CID 157194378) has the molecular formula C70H68N6O11 and a molecular weight of 1169.34 g/mol. Its IUPAC name is 1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine.

Molecular Properties

• Compound Name: 1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine
• PubChem CID: 157194378
• Molecular Formula: C70H68N6O11
• Molecular Weight: 1169.34 g/mol
• Exact Mass: 1168.49
• IUPAC Name: 1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine
• SMILES: CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc([N+](=O)[O-])cc4)ccc32)c1.CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)O)ccc32)c1.C[C@H](N)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C35H33N3O5.C27H25NO4.C8H10N2O2/c1-5-43-35(40)28-11-8-10-26(19-28)31-12-7-6-9-29(31)21-37-24(4)22(2)32-20-27(15-18-33(32)37)34(39)36-23(3)25-13-16-30(17-14-25)38(41)42;1-4-32-27(31)21-10-7-9-19(14-21)23-11-6-5-8-22(23)16-28-18(3)17(2)24-15-20(26(29)30)12-13-25(24)28;1-6(9)7-2-4-8(5-3-7)10(11)12/h6-20,23H,5,21H2,1-4H3,(H,36,39);5-15H,4,16H2,1-3H3,(H,29,30);2-6H,9H2,1H3/t23-;;6-/m0.0/s1
• InChIKey: AQBOBLICCIAPSS-YWLPBIBDSA-N
• XLogP: 15.01
• TPSA: 241.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.34
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine?

The IUPAC name of 1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine (CID 157194378) is 1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-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-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine?

The canonical SMILES for 1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine is CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc([N+](=O)[O-])cc4)ccc32)c1.CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)O)ccc32)c1.C[C@H](N)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine?

The InChIKey is AQBOBLICCIAPSS-YWLPBIBDSA-N. The full InChI is InChI=1S/C35H33N3O5.C27H25NO4.C8H10N2O2/c1-5-43-35(40)28-11-8-10-26(19-28)31-12-7-6-9-29(31)21-37-24(4)22(2)32-20-27(15-18-33(32)37)34(39)36-23(3)25-13-16-30(17-14-25)38(41)42;1-4-32-27(31)21-10-7-9-19(14-21)23-11-6-5-8-22(23)16-28-18(3)17(2)24-15-20(26(29)30)12-13-25(24)28;1-6(9)7-2-4-8(5-3-7)10(11)12/h6-20,23H,5,21H2,1-4H3,(H,36,39);5-15H,4,16H2,1-3H3,(H,29,30);2-6H,9H2,1H3/t23-;;6-/m0.0/s1.

What are the key properties of 1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine?

1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine has a molecular weight of 1169.34 g/mol, XLogP of 15.01, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 157194378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).