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

C70H68Br2N4O7 — CID 159872865

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

(1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 159872865) has the molecular formula C70H68Br2N4O7 and a molecular weight of 1237.14 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: (1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 159872865
• Molecular Formula: C70H68Br2N4O7
• Molecular Weight: 1237.14 g/mol
• Exact Mass: 1234.35
• IUPAC Name: (1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)c1.CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)O)ccc32)c1.C[C@H](N)c1ccc(Br)cc1
• InChI: InChI=1S/C35H33BrN2O3.C27H25NO4.C8H10BrN/c1-5-41-35(40)28-11-8-10-26(19-28)31-12-7-6-9-29(31)21-38-24(4)22(2)32-20-27(15-18-33(32)38)34(39)37-23(3)25-13-16-30(36)17-14-25;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(10)7-2-4-8(9)5-3-7/h6-20,23H,5,21H2,1-4H3,(H,37,39);5-15H,4,16H2,1-3H3,(H,29,30);2-6H,10H2,1H3/t23-;;6-/m0.0/s1
• InChIKey: NSNLCMDCZMOFSL-YWLPBIBDSA-N
• XLogP: 16.72
• TPSA: 154.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.14
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of (1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 159872865) is (1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for (1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

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

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

The InChIKey is NSNLCMDCZMOFSL-YWLPBIBDSA-N. The full InChI is InChI=1S/C35H33BrN2O3.C27H25NO4.C8H10BrN/c1-5-41-35(40)28-11-8-10-26(19-28)31-12-7-6-9-29(31)21-38-24(4)22(2)32-20-27(15-18-33(32)38)34(39)37-23(3)25-13-16-30(36)17-14-25;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(10)7-2-4-8(9)5-3-7/h6-20,23H,5,21H2,1-4H3,(H,37,39);5-15H,4,16H2,1-3H3,(H,29,30);2-6H,10H2,1H3/t23-;;6-/m0.0/s1.

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

(1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 1237.14 g/mol, XLogP of 16.72, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 159872865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).