(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride

C41H60Cl2N2O8 — CID 159255859

IUPAC(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride
SMILESCCOC(=O)[C@H](CCc1ccccc1)C[C@@H](C)C(=O)O.Cl.Cl.O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1.O=C(OCc1ccccc1)[C@@H]1C[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C16H21NO2.C16H22O4.C9H15NO2.2ClH/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-3-20-16(19)14(11-12(2)15(17)18)10-9-13-7-5-4-6-8-13;11-9(12)8-5-6-3-1-2-4-7(6)10-8;;/h1-3,6-7,13-15,17H,4-5,8-11H2;4-8,12,14H,3,9-11H2,1-2H3,(H,17,18);6-8,10H,1-5H2,(H,11,12);2*1H/t13-,14+,15+;12-,14-;6-,7+,8+;;/m111../s1
InChIKeyOUKBZDRLHCOXSB-RCMXQLBRSA-N
MW779.84 g/mol
LogP7.40
Rot. Bonds12

About (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride

(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride (PubChem CID 159255859) has the molecular formula C41H60Cl2N2O8 and a molecular weight of 779.84 g/mol. Its IUPAC name is (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride
PubChem CID159255859
Molecular FormulaC41H60Cl2N2O8
Molecular Weight779.84 g/mol
Exact Mass778.37
IUPAC Name(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride
SMILESCCOC(=O)[C@H](CCc1ccccc1)C[C@@H](C)C(=O)O.Cl.Cl.O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1.O=C(OCc1ccccc1)[C@@H]1C[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C16H21NO2.C16H22O4.C9H15NO2.2ClH/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-3-20-16(19)14(11-12(2)15(17)18)10-9-13-7-5-4-6-8-13;11-9(12)8-5-6-3-1-2-4-7(6)10-8;;/h1-3,6-7,13-15,17H,4-5,8-11H2;4-8,12,14H,3,9-11H2,1-2H3,(H,17,18);6-8,10H,1-5H2,(H,11,12);2*1H/t13-,14+,15+;12-,14-;6-,7+,8+;;/m111../s1
InChIKeyOUKBZDRLHCOXSB-RCMXQLBRSA-N
XLogP7.40
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.84
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride?
The IUPAC name of (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride (CID 159255859) is (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride.
What is the SMILES notation for (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride?
The canonical SMILES for (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride is CCOC(=O)[C@H](CCc1ccccc1)C[C@@H](C)C(=O)O.Cl.Cl.O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1.O=C(OCc1ccccc1)[C@@H]1C[C@H]2CCCC[C@@H]2N1.
What is the InChIKey of (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride?
The InChIKey is OUKBZDRLHCOXSB-RCMXQLBRSA-N. The full InChI is InChI=1S/C16H21NO2.C16H22O4.C9H15NO2.2ClH/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-3-20-16(19)14(11-12(2)15(17)18)10-9-13-7-5-4-6-8-13;11-9(12)8-5-6-3-1-2-4-7(6)10-8;;/h1-3,6-7,13-15,17H,4-5,8-11H2;4-8,12,14H,3,9-11H2,1-2H3,(H,17,18);6-8,10H,1-5H2,(H,11,12);2*1H/t13-,14+,15+;12-,14-;6-,7+,8+;;/m111../s1.
What are the key properties of (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride?
(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride has a molecular weight of 779.84 g/mol, XLogP of 7.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride is sourced from PubChem (CID 159255859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).