(1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide)

C73H74Br2N4O7 — CID 158755086

About (1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide)

(1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide) (PubChem CID 158755086) has the molecular formula C73H74Br2N4O7 and a molecular weight of 1279.22 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide).

Molecular Properties

• Compound Name: (1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide)
• PubChem CID: 158755086
• Molecular Formula: C73H74Br2N4O7
• Molecular Weight: 1279.22 g/mol
• Exact Mass: 1276.39
• IUPAC Name: (1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide)
• SMILES: C[C@H](N)c1ccc(Br)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1cc2cc(C(=O)O)ccc2n1Cc1ccc(-c2ccccc2C(C)(C)C)cc1.O=C=O.O=C=O
• InChI: InChI=1S/C36H37BrN2O.C27H27NO2.C8H10BrN.2CO2/c1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-33(31)36(4,5)6)34-20-17-29(21-32(23)34)35(40)38-24(2)27-15-18-30(37)19-16-27;1-18-15-22-16-21(26(29)30)13-14-25(22)28(18)17-19-9-11-20(12-10-19)23-7-5-6-8-24(23)27(2,3)4;1-6(10)7-2-4-8(9)5-3-7;2*2-1-3/h7-21,24H,22H2,1-6H3,(H,38,40);5-16H,17H2,1-4H3,(H,29,30);2-6H,10H2,1H3;;/t24-;;6-;;/m0.0../s1
• InChIKey: INYUROSSXVOBLK-NWEIOWAASA-N
• XLogP: 17.49
• TPSA: 170.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.22
LogP ≤ 5	17.49
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;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide)?

The IUPAC name of (1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide) (CID 158755086) is (1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide).

What is the SMILES notation for (1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide)?

The canonical SMILES for (1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide) is C[C@H](N)c1ccc(Br)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1cc2cc(C(=O)O)ccc2n1Cc1ccc(-c2ccccc2C(C)(C)C)cc1.O=C=O.O=C=O.

What is the InChIKey of (1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide)?

The InChIKey is INYUROSSXVOBLK-NWEIOWAASA-N. The full InChI is InChI=1S/C36H37BrN2O.C27H27NO2.C8H10BrN.2CO2/c1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-33(31)36(4,5)6)34-20-17-29(21-32(23)34)35(40)38-24(2)27-15-18-30(37)19-16-27;1-18-15-22-16-21(26(29)30)13-14-25(22)28(18)17-19-9-11-20(12-10-19)23-7-5-6-8-24(23)27(2,3)4;1-6(10)7-2-4-8(9)5-3-7;2*2-1-3/h7-21,24H,22H2,1-6H3,(H,38,40);5-16H,17H2,1-4H3,(H,29,30);2-6H,10H2,1H3;;/t24-;;6-;;/m0.0../s1.

What are the key properties of (1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide)?

(1S)-1-(4-bromophenyl)ethanamine;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide) has a molecular weight of 1279.22 g/mol, XLogP of 17.49, 11 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;N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxylic acid;bis(carbon dioxide) is sourced from PubChem (CID 158755086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).