(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H21NO4S — CID 125150428

IUPAC(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC[S@](=O)c1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C17H21NO4S/c1-23(22)13-8-6-11(7-9-13)16(19)18-14-5-3-2-4-12(14)10-15(18)17(20)21/h6-9,12,14-15H,2-5,10H2,1H3,(H,20,21)/t12-,14+,15+,23+/m1/s1
InChIKeyDHEKICVSBZOVLG-DPCGLBQBSA-N
MW335.43 g/mol
LogP2.28
Rot. Bonds3

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

(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125150428) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125150428
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC[S@](=O)c1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C17H21NO4S/c1-23(22)13-8-6-11(7-9-13)16(19)18-14-5-3-2-4-12(14)10-15(18)17(20)21/h6-9,12,14-15H,2-5,10H2,1H3,(H,20,21)/t12-,14+,15+,23+/m1/s1
InChIKeyDHEKICVSBZOVLG-DPCGLBQBSA-N
XLogP2.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124687064
(2S,3aR,7aS)-1-[4-(methylsulfamoyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145613
1-[4-(carbamoylamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169372
1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169345
(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid
CID 124577139
1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169078
(2S,3aS,7aS)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124685183
(2S,3aR,7aS)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124685181
(2S,3aR,7aR)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125138115
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
1-(2,4-dimethylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778200
(2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129465725

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125150428) is (2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is C[S@](=O)c1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DHEKICVSBZOVLG-DPCGLBQBSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-23(22)13-8-6-11(7-9-13)16(19)18-14-5-3-2-4-12(14)10-15(18)17(20)21/h6-9,12,14-15H,2-5,10H2,1H3,(H,20,21)/t12-,14+,15+,23+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125150428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).