(2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride

C66H106ClN6O12+ — CID 157168783

About (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride

(2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride (PubChem CID 157168783) has the molecular formula C66H106ClN6O12+ and a molecular weight of 1211.06 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride
• PubChem CID: 157168783
• Molecular Formula: C66H106ClN6O12+
• Molecular Weight: 1211.06 g/mol
• Exact Mass: 1209.76
• IUPAC Name: (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride
• SMILES: CCOC(=O)C1CC2CCCCC2N1.CCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.CCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C.CCOC(=O)[C@H]1C[C@H]2C[CH+]CC[C@H]2N1.CCOC(=O)c1cc2ccccc2[nH]1.CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl
• InChI: InChI=1S/C12H21NO2.2C11H19NO2.C11H18NO2.C11H11NO2.C10H17NO2.ClH/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2;4*1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;1-11-8-5-3-2-4-7(8)6-9(11)10(12)13;/h9-11H,3-8H2,1-2H3;2*8-10,12H,2-7H2,1H3;3,8-10,12H,2,4-7H2,1H3;3-7,12H,2H2,1H3;7-9H,2-6H2,1H3,(H,12,13);1H/q;;;+1;;;/t9-,10-,11-;8-,9-,10-;;8-,9-,10-;;7-,8-,9-;/m00.1.0./s1
• InChIKey: SLGJWWAKVMXRSS-PHJNZFAWSA-N
• XLogP: 10.14
• TPSA: 227.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.06
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride?

The IUPAC name of (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride (CID 157168783) is (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride.

What is the SMILES notation for (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride?

The canonical SMILES for (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride is CCOC(=O)C1CC2CCCCC2N1.CCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.CCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C.CCOC(=O)[C@H]1C[C@H]2C[CH+]CC[C@H]2N1.CCOC(=O)c1cc2ccccc2[nH]1.CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl.

What is the InChIKey of (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride?

The InChIKey is SLGJWWAKVMXRSS-PHJNZFAWSA-N. The full InChI is InChI=1S/C12H21NO2.2C11H19NO2.C11H18NO2.C11H11NO2.C10H17NO2.ClH/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2;4*1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;1-11-8-5-3-2-4-7(8)6-9(11)10(12)13;/h9-11H,3-8H2,1-2H3;2*8-10,12H,2-7H2,1H3;3,8-10,12H,2,4-7H2,1H3;3-7,12H,2H2,1H3;7-9H,2-6H2,1H3,(H,12,13);1H/q;;;+1;;;/t9-,10-,11-;8-,9-,10-;;8-,9-,10-;;7-,8-,9-;/m00.1.0./s1.

What are the key properties of (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride?

(2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride has a molecular weight of 1211.06 g/mol, XLogP of 10.14, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride is sourced from PubChem (CID 157168783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).