(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride

C132H157Br10Cl3N6O17 — CID 159538952

About (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride

(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride (PubChem CID 159538952) has the molecular formula C132H157Br10Cl3N6O17 and a molecular weight of 3005.13 g/mol. Its IUPAC name is (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride.

Molecular Properties

• Compound Name: (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride
• PubChem CID: 159538952
• Molecular Formula: C132H157Br10Cl3N6O17
• Molecular Weight: 3005.13 g/mol
• Exact Mass: 2992.25
• IUPAC Name: (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride
• SMILES: COC(=O)c1ccc2c(c1C)CC[C@@H]2N.Cc1c(Br)ccc2c1CCC2=O.Cc1c(Br)ccc2c1CC[C@@H]2N.Cc1c(Br)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(Br)ccc2c1CC[C@H]2O.Cc1c(Br)cccc1C(=O)O.Cc1c(Br)cccc1CBr.Cc1c(Br)cccc1CCC(=O)O.Cc1c(Br)cccc1CCC(=O)OC(C)(C)C.Cc1c(Br)cccc1CO.Cc1c(C#N)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)O)ccc2c1CC[C@@H]2N.Cl.Cl.Cl
• InChI: InChI=1S/C16H20N2O2.C15H20BrNO2.C14H19BrO2.C12H15NO2.C11H13NO2.C10H12BrN.C10H11BrO2.C10H11BrO.C10H9BrO.C8H8Br2.C8H7BrO2.C8H9BrO.3ClH/c1-10-11(9-17)5-6-13-12(10)7-8-14(13)18-15(19)20-16(2,3)4;1-9-10-6-8-13(11(10)5-7-12(9)16)17-14(18)19-15(2,3)4;1-10-11(6-5-7-12(10)15)8-9-13(16)17-14(2,3)4;1-7-8-5-6-11(13)10(8)4-3-9(7)12(14)15-2;1-6-7-4-5-10(12)9(7)3-2-8(6)11(13)14;1-6-7-3-5-10(12)8(7)2-4-9(6)11;1-7-8(5-6-10(12)13)3-2-4-9(7)11;2*1-6-7-3-5-10(12)8(7)2-4-9(6)11;1-6-7(5-9)3-2-4-8(6)10;1-5-6(8(10)11)3-2-4-7(5)9;1-6-7(5-10)3-2-4-8(6)9;;;/h5-6,14H,7-8H2,1-4H3,(H,18,19);5,7,13H,6,8H2,1-4H3,(H,17,18);5-7H,8-9H2,1-4H3;3-4,11H,5-6,13H2,1-2H3;2-3,10H,4-5,12H2,1H3,(H,13,14);2,4,10H,3,5,12H2,1H3;2-4H,5-6H2,1H3,(H,12,13);2,4,10,12H,3,5H2,1H3;2,4H,3,5H2,1H3;2-4H,5H2,1H3;2-4H,1H3,(H,10,11);2-4,10H,5H2,1H3;3*1H/t14-;13-;;11-;2*10-;;10-;;;;;;;/m00.000.1......./s1
• InChIKey: UNFRIGWTUQPSMH-JZQBCDDTSA-N
• XLogP: 35.77
• TPSA: 400.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3005.13
LogP ≤ 5	35.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride?

The IUPAC name of (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride (CID 159538952) is (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride.

What is the SMILES notation for (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride?

The canonical SMILES for (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride is COC(=O)c1ccc2c(c1C)CC[C@@H]2N.Cc1c(Br)ccc2c1CCC2=O.Cc1c(Br)ccc2c1CC[C@@H]2N.Cc1c(Br)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(Br)ccc2c1CC[C@H]2O.Cc1c(Br)cccc1C(=O)O.Cc1c(Br)cccc1CBr.Cc1c(Br)cccc1CCC(=O)O.Cc1c(Br)cccc1CCC(=O)OC(C)(C)C.Cc1c(Br)cccc1CO.Cc1c(C#N)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)O)ccc2c1CC[C@@H]2N.Cl.Cl.Cl.

What is the InChIKey of (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride?

The InChIKey is UNFRIGWTUQPSMH-JZQBCDDTSA-N. The full InChI is InChI=1S/C16H20N2O2.C15H20BrNO2.C14H19BrO2.C12H15NO2.C11H13NO2.C10H12BrN.C10H11BrO2.C10H11BrO.C10H9BrO.C8H8Br2.C8H7BrO2.C8H9BrO.3ClH/c1-10-11(9-17)5-6-13-12(10)7-8-14(13)18-15(19)20-16(2,3)4;1-9-10-6-8-13(11(10)5-7-12(9)16)17-14(18)19-15(2,3)4;1-10-11(6-5-7-12(10)15)8-9-13(16)17-14(2,3)4;1-7-8-5-6-11(13)10(8)4-3-9(7)12(14)15-2;1-6-7-4-5-10(12)9(7)3-2-8(6)11(13)14;1-6-7-3-5-10(12)8(7)2-4-9(6)11;1-7-8(5-6-10(12)13)3-2-4-9(7)11;2*1-6-7-3-5-10(12)8(7)2-4-9(6)11;1-6-7(5-9)3-2-4-8(6)10;1-5-6(8(10)11)3-2-4-7(5)9;1-6-7(5-10)3-2-4-8(6)9;;;/h5-6,14H,7-8H2,1-4H3,(H,18,19);5,7,13H,6,8H2,1-4H3,(H,17,18);5-7H,8-9H2,1-4H3;3-4,11H,5-6,13H2,1-2H3;2-3,10H,4-5,12H2,1H3,(H,13,14);2,4,10H,3,5,12H2,1H3;2-4H,5-6H2,1H3,(H,12,13);2,4,10,12H,3,5H2,1H3;2,4H,3,5H2,1H3;2-4H,5H2,1H3;2-4H,1H3,(H,10,11);2-4,10H,5H2,1H3;3*1H/t14-;13-;;11-;2*10-;;10-;;;;;;;/m00.000.1......./s1.

What are the key properties of (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride?

(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride has a molecular weight of 3005.13 g/mol, XLogP of 35.77, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;trihydrochloride is sourced from PubChem (CID 159538952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).