(2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H27NO5S — CID 125132368

IUPAC(2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C20H27NO5S/c22-19(14-27(25,26)12-6-9-15-7-2-1-3-8-15)21-17-11-5-4-10-16(17)13-18(21)20(23)24/h1-3,7-8,16-18H,4-6,9-14H2,(H,23,24)/t16-,17-,18-/m0/s1
InChIKeyIJAKLYFIDYHWCX-BZSNNMDCSA-N
MW393.51 g/mol
LogP2.28
Rot. Bonds7

About (2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125132368) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125132368
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name(2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C20H27NO5S/c22-19(14-27(25,26)12-6-9-15-7-2-1-3-8-15)21-17-11-5-4-10-16(17)13-18(21)20(23)24/h1-3,7-8,16-18H,4-6,9-14H2,(H,23,24)/t16-,17-,18-/m0/s1
InChIKeyIJAKLYFIDYHWCX-BZSNNMDCSA-N
XLogP2.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3aS,7aR)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132369
1-[4-(2-phenylethoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168969
(2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129467252
1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
CID 55466903
1-(3-cyclopentylsulfonylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136913
(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152900
1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136308
1-[2-(2-methylphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107507
1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169456
(2S,3aS,7aS)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147742
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119633023
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125132368) is (2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of (2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is IJAKLYFIDYHWCX-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H27NO5S/c22-19(14-27(25,26)12-6-9-15-7-2-1-3-8-15)21-17-11-5-4-10-16(17)13-18(21)20(23)24/h1-3,7-8,16-18H,4-6,9-14H2,(H,23,24)/t16-,17-,18-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 393.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125132368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).