lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide

C111H113BrClLiN15NaO19 — CID 160955022

About lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide

lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide (PubChem CID 160955022) has the molecular formula C111H113BrClLiN15NaO19 and a molecular weight of 2106.50 g/mol. Its IUPAC name is lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide.

Molecular Properties

• Compound Name: lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide
• PubChem CID: 160955022
• Molecular Formula: C111H113BrClLiN15NaO19
• Molecular Weight: 2106.50 g/mol
• Exact Mass: 2103.73
• IUPAC Name: lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide
• SMILES: BrCCc1ccccc1.CC(=O)Nc1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2CCc2ccccc2)cc1.CC(C)(C)CC(=O)Cl.CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.Nc1ccccc1.O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2[nH]1.O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2n1CCc1ccccc1.[H-].[Li+].[Na+].[OH-]
• InChI: InChI=1S/C31H34N4O3.C23H19N3O3.C15H11N3O3.2C11H10N2O4.C8H9Br.C6H11ClO.C6H7N.Li.Na.H2O.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;19-15(16-11-4-2-1-3-5-11)14-9-10-8-12(18(20)21)6-7-13(10)17-14;2*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;1-6(2,3)4-5(7)8;7-6-4-2-1-3-5-6;;;;/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);1-9,17H,(H,16,19);2*3-6,12H,2H2,1H3;1-5H,6-7H2;4H2,1-3H3;1-5H,7H2;;;1H2;/q;;;;;;;;2*+1;;-1/p-1
• InChIKey: VQOLXGRBJHIWCJ-UHFFFAOYSA-M
• XLogP: 19.37
• TPSA: 500.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2106.50
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	9
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': 'aniline', '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 lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide?

The IUPAC name of lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide (CID 160955022) is lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide.

What is the SMILES notation for lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide?

The canonical SMILES for lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide is BrCCc1ccccc1.CC(=O)Nc1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2CCc2ccccc2)cc1.CC(C)(C)CC(=O)Cl.CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.Nc1ccccc1.O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2[nH]1.O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2n1CCc1ccccc1.[H-].[Li+].[Na+].[OH-].

What is the InChIKey of lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide?

The InChIKey is VQOLXGRBJHIWCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34N4O3.C23H19N3O3.C15H11N3O3.2C11H10N2O4.C8H9Br.C6H11ClO.C6H7N.Li.Na.H2O.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;19-15(16-11-4-2-1-3-5-11)14-9-10-8-12(18(20)21)6-7-13(10)17-14;2*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;1-6(2,3)4-5(7)8;7-6-4-2-1-3-5-6;;;;/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);1-9,17H,(H,16,19);2*3-6,12H,2H2,1H3;1-5H,6-7H2;4H2,1-3H3;1-5H,7H2;;;1H2;/q;;;;;;;;2*+1;;-1/p-1.

What are the key properties of lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide?

lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide has a molecular weight of 2106.50 g/mol, XLogP of 19.37, 26 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;sodium;N-(4-acetamidophenyl)-5-(3,3-dimethylbutanoylamino)-1-(2-phenylethyl)indole-2-carboxamide;aniline;2-bromoethylbenzene;3,3-dimethylbutanoyl chloride;bis(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;hydroxide is sourced from PubChem (CID 160955022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).