sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide

C125H127Br2Cl2F2N14NaO19 — CID 159465436

About sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide

sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide (PubChem CID 159465436) has the molecular formula C125H127Br2Cl2F2N14NaO19 and a molecular weight of 2421.17 g/mol. Its IUPAC name is sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide
• PubChem CID: 159465436
• Molecular Formula: C125H127Br2Cl2F2N14NaO19
• Molecular Weight: 2421.17 g/mol
• Exact Mass: 2416.70
• IUPAC Name: sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide
• SMILES: BrCCc1ccccc1.CC(=O)Nc1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2CCc2ccccc2)cc1.CC(C)(C)CC(=O)Cl.CC(C)(C)CC(=O)Cl.CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1ccccc1F.Fc1ccccc1CBr.O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2[nH]1.O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2n1CCc1ccccc1.[H-].[Na+]
• InChI: InChI=1S/C31H34N4O3.C23H19N3O3.C18H15FN2O4.C15H11N3O3.C11H10N2O4.C8H9Br.C7H6BrF.2C6H11ClO.Na.H/c1-21(36)32-24-10-12-25(13-11-24)34-30(38)28-19-23-18-26(33-29(37)20-31(2,3)4)14-15-27(23)35(28)17-16-22-8-6-5-7-9-22;27-23(24-19-9-5-2-6-10-19)22-16-18-15-20(26(28)29)11-12-21(18)25(22)14-13-17-7-3-1-4-8-17;1-2-25-18(22)17-10-13-9-14(21(23)24)7-8-16(13)20(17)11-12-5-3-4-6-15(12)19;19-15(16-11-4-2-1-3-5-11)14-9-10-8-12(18(20)21)6-7-13(10)17-14;1-2-17-11(14)10-6-7-5-8(13(15)16)3-4-9(7)12-10;9-7-6-8-4-2-1-3-5-8;8-5-6-3-1-2-4-7(6)9;2*1-6(2,3)4-5(7)8;;/h5-15,18-19H,16-17,20H2,1-4H3,(H,32,36)(H,33,37)(H,34,38);1-12,15-16H,13-14H2,(H,24,27);3-10H,2,11H2,1H3;1-9,17H,(H,16,19);3-6,12H,2H2,1H3;1-5H,6-7H2;1-4H,5H2;2*4H2,1-3H3;;/q;;;;;;;;;+1;-1
• InChIKey: IRFKOHJVBGDQNX-UHFFFAOYSA-N
• XLogP: 27.85
• TPSA: 451.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2421.17
LogP ≤ 5	27.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide?

The IUPAC name of sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide (CID 159465436) is sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide.

What is the SMILES notation for sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide?

The canonical SMILES for sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide is BrCCc1ccccc1.CC(=O)Nc1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2CCc2ccccc2)cc1.CC(C)(C)CC(=O)Cl.CC(C)(C)CC(=O)Cl.CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1ccccc1F.Fc1ccccc1CBr.O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2[nH]1.O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2n1CCc1ccccc1.[H-].[Na+].

What is the InChIKey of sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide?

The InChIKey is IRFKOHJVBGDQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3.C23H19N3O3.C18H15FN2O4.C15H11N3O3.C11H10N2O4.C8H9Br.C7H6BrF.2C6H11ClO.Na.H/c1-21(36)32-24-10-12-25(13-11-24)34-30(38)28-19-23-18-26(33-29(37)20-31(2,3)4)14-15-27(23)35(28)17-16-22-8-6-5-7-9-22;27-23(24-19-9-5-2-6-10-19)22-16-18-15-20(26(28)29)11-12-21(18)25(22)14-13-17-7-3-1-4-8-17;1-2-25-18(22)17-10-13-9-14(21(23)24)7-8-16(13)20(17)11-12-5-3-4-6-15(12)19;19-15(16-11-4-2-1-3-5-11)14-9-10-8-12(18(20)21)6-7-13(10)17-14;1-2-17-11(14)10-6-7-5-8(13(15)16)3-4-9(7)12-10;9-7-6-8-4-2-1-3-5-8;8-5-6-3-1-2-4-7(6)9;2*1-6(2,3)4-5(7)8;;/h5-15,18-19H,16-17,20H2,1-4H3,(H,32,36)(H,33,37)(H,34,38);1-12,15-16H,13-14H2,(H,24,27);3-10H,2,11H2,1H3;1-9,17H,(H,16,19);3-6,12H,2H2,1H3;1-5H,6-7H2;1-4H,5H2;2*4H2,1-3H3;;/q;;;;;;;;;+1;-1.

What are the key properties of sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide?

sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide has a molecular weight of 2421.17 g/mol, XLogP of 27.85, 30 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;2-bromoethylbenzene;1-(bromomethyl)-2-fluorobenzene;bis(3,3-dimethylbutanoyl chloride);ethyl 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylate;ethyl 5-nitro-1H-indole-2-carboxylate;hydride;5-nitro-N-phenyl-1H-indole-2-carboxamide;5-nitro-N-phenyl-1-(2-phenylethyl)indole-2-carboxamide is sourced from PubChem (CID 159465436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).