(2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride

C108H143Br5Cl2F3N15O16 — CID 159468880

About (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride

(2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 159468880) has the molecular formula C108H143Br5Cl2F3N15O16 and a molecular weight of 2435.85 g/mol. Its IUPAC name is (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride
• PubChem CID: 159468880
• Molecular Formula: C108H143Br5Cl2F3N15O16
• Molecular Weight: 2435.85 g/mol
• Exact Mass: 2428.61
• IUPAC Name: (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride
• SMILES: C.C.C.CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.CN(C)C(=O)[C@@H](Cc1c[nH]c2ccc(Br)cc12)NC(=O)OC(C)(C)C.CN(C)C(=O)[C@H](N)Cc1c[nH]c2ccc(Br)cc12.CN(C)C(=O)[C@H]1Cc2c([nH]c3ccc(Br)cc23)[C@H](c2ccc(C(=O)OC(C)(C)C)cc2)N1.CN(C)C(=O)[C@H]1Cc2c([nH]c3ccc(Br)cc23)[C@H](c2ccc(C(=O)OC(C)(C)C)cc2)N1C(=O)CCl.CNC.Cl.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C27H29BrClN3O4.C25H28BrN3O3.C18H24BrN3O3.C16H19BrN2O4.C13H16BrN3O.C2HF3O.C2H7N.C2H6.3CH4.ClH/c1-27(2,3)36-26(35)16-8-6-15(7-9-16)24-23-19(18-12-17(28)10-11-20(18)30-23)13-21(25(34)31(4)5)32(24)22(33)14-29;1-25(2,3)32-24(31)15-8-6-14(7-9-15)21-22-18(13-20(28-21)23(30)29(4)5)17-12-16(26)10-11-19(17)27-22;1-18(2,3)25-17(24)21-15(16(23)22(4)5)8-11-10-20-14-7-6-12(19)9-13(11)14;1-16(2,3)23-15(22)19-13(14(20)21)6-9-8-18-12-5-4-10(17)7-11(9)12;1-17(2)13(18)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12;3-2(4,5)1-6;1-3-2;1-2;;;;/h6-12,21,24,30H,13-14H2,1-5H3;6-12,20-21,27-28H,13H2,1-5H3;6-7,9-10,15,20H,8H2,1-5H3,(H,21,24);4-5,7-8,13,18H,6H2,1-3H3,(H,19,22)(H,20,21);3-4,6-7,11,16H,5,15H2,1-2H3;1H;3H,1-2H3;1-2H3;3*1H4;1H/t21-,24+;20-,21+;15-;13-;11-;;;;;;;/m11111......./s1/i;;;;;;;1D
• InChIKey: NXTLHPPDWGCYAB-YNWGMGFPSA-N
• XLogP: 22.37
• TPSA: 414.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2435.85
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride?

The IUPAC name of (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 159468880) is (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride.

What is the SMILES notation for (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride?

The canonical SMILES for (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride is C.C.C.CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.CN(C)C(=O)[C@@H](Cc1c[nH]c2ccc(Br)cc12)NC(=O)OC(C)(C)C.CN(C)C(=O)[C@H](N)Cc1c[nH]c2ccc(Br)cc12.CN(C)C(=O)[C@H]1Cc2c([nH]c3ccc(Br)cc23)[C@H](c2ccc(C(=O)OC(C)(C)C)cc2)N1.CN(C)C(=O)[C@H]1Cc2c([nH]c3ccc(Br)cc23)[C@H](c2ccc(C(=O)OC(C)(C)C)cc2)N1C(=O)CCl.CNC.Cl.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride?

The InChIKey is NXTLHPPDWGCYAB-YNWGMGFPSA-N. The full InChI is InChI=1S/C27H29BrClN3O4.C25H28BrN3O3.C18H24BrN3O3.C16H19BrN2O4.C13H16BrN3O.C2HF3O.C2H7N.C2H6.3CH4.ClH/c1-27(2,3)36-26(35)16-8-6-15(7-9-16)24-23-19(18-12-17(28)10-11-20(18)30-23)13-21(25(34)31(4)5)32(24)22(33)14-29;1-25(2,3)32-24(31)15-8-6-14(7-9-15)21-22-18(13-20(28-21)23(30)29(4)5)17-12-16(26)10-11-19(17)27-22;1-18(2,3)25-17(24)21-15(16(23)22(4)5)8-11-10-20-14-7-6-12(19)9-13(11)14;1-16(2,3)23-15(22)19-13(14(20)21)6-9-8-18-12-5-4-10(17)7-11(9)12;1-17(2)13(18)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12;3-2(4,5)1-6;1-3-2;1-2;;;;/h6-12,21,24,30H,13-14H2,1-5H3;6-12,20-21,27-28H,13H2,1-5H3;6-7,9-10,15,20H,8H2,1-5H3,(H,21,24);4-5,7-8,13,18H,6H2,1-3H3,(H,19,22)(H,20,21);3-4,6-7,11,16H,5,15H2,1-2H3;1H;3H,1-2H3;1-2H3;3*1H4;1H/t21-,24+;20-,21+;15-;13-;11-;;;;;;;/m11111......./s1/i;;;;;;;1D;;;;.

What are the key properties of (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride?

(2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 2435.85 g/mol, XLogP of 22.37, 18 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)-N,N-dimethylpropanamide;(2R)-3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 4-[(1S,3R)-6-bromo-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate;tert-butyl 4-[(1S,3R)-6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate;tert-butyl N-[(2R)-3-(5-bromo-1H-indol-3-yl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamate;deuterioethane;methane;N-methylmethanamine;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 159468880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).