dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde

C79H93BrCl2F5K2N13O17 — CID 158354508

About dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde

dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde (PubChem CID 158354508) has the molecular formula C79H93BrCl2F5K2N13O17 and a molecular weight of 1820.68 g/mol. Its IUPAC name is dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158354508
• Molecular Formula: C79H93BrCl2F5K2N13O17
• Molecular Weight: 1820.68 g/mol
• Exact Mass: 1817.46
• IUPAC Name: dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2ccccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C(N)=O)c2ccccc21.CC(C)NCC(=O)NCc1cccc(Cl)c1F.NC(=O)c1cn(CC(=O)O)c2ccccc12.NC(=O)c1n[nH]c2ccccc12.O=CC(F)(F)F.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C23H24ClFN4O3.C15H18N2O3.C12H16ClFN2O.C11H10N2O3.C8H7N3O.C6H11BrO2.C2HF3O.CH2O3.CH4.2K.H/c1-14(2)29(12-20(30)27-10-15-6-5-8-18(24)22(15)25)21(31)13-28-11-17(23(26)32)16-7-3-4-9-19(16)28;1-15(2,3)20-13(18)9-17-8-11(14(16)19)10-6-4-5-7-12(10)17;1-8(2)15-7-11(17)16-6-9-4-3-5-10(13)12(9)14;12-11(16)8-5-13(6-10(14)15)9-4-2-1-3-7(8)9;9-8(12)7-5-3-1-2-4-6(5)10-11-7;1-6(2,3)9-5(8)4-7;3-2(4,5)1-6;2-1-4-3;;;;/h3-9,11,14H,10,12-13H2,1-2H3,(H2,26,32)(H,27,30);4-8H,9H2,1-3H3,(H2,16,19);3-5,8,15H,6-7H2,1-2H3,(H,16,17);1-5H,6H2,(H2,12,16)(H,14,15);1-4H,(H2,9,12)(H,10,11);4H2,1-3H3;1H;1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1
• InChIKey: CLPQTIZLCJBODJ-UHFFFAOYSA-M
• XLogP: 4.41
• TPSA: 462.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1820.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde (CID 158354508) is dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2ccccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C(N)=O)c2ccccc21.CC(C)NCC(=O)NCc1cccc(Cl)c1F.NC(=O)c1cn(CC(=O)O)c2ccccc12.NC(=O)c1n[nH]c2ccccc12.O=CC(F)(F)F.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde?

The InChIKey is CLPQTIZLCJBODJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24ClFN4O3.C15H18N2O3.C12H16ClFN2O.C11H10N2O3.C8H7N3O.C6H11BrO2.C2HF3O.CH2O3.CH4.2K.H/c1-14(2)29(12-20(30)27-10-15-6-5-8-18(24)22(15)25)21(31)13-28-11-17(23(26)32)16-7-3-4-9-19(16)28;1-15(2,3)20-13(18)9-17-8-11(14(16)19)10-6-4-5-7-12(10)17;1-8(2)15-7-11(17)16-6-9-4-3-5-10(13)12(9)14;12-11(16)8-5-13(6-10(14)15)9-4-2-1-3-7(8)9;9-8(12)7-5-3-1-2-4-6(5)10-11-7;1-6(2,3)9-5(8)4-7;3-2(4,5)1-6;2-1-4-3;;;;/h3-9,11,14H,10,12-13H2,1-2H3,(H2,26,32)(H,27,30);4-8H,9H2,1-3H3,(H2,16,19);3-5,8,15H,6-7H2,1-2H3,(H,16,17);1-5H,6H2,(H2,12,16)(H,14,15);1-4H,(H2,9,12)(H,10,11);4H2,1-3H3;1H;1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde?

dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1820.68 g/mol, XLogP of 4.41, 22 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;tert-butyl 2-bromoacetate;tert-butyl 2-(3-carbamoylindol-1-yl)acetate;2-(3-carbamoylindol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;1H-indazole-3-carboxamide;methane;oxido formate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158354508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).