(3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid

C16H20N2O5S — CID 129491377

About (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 129491377) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 129491377
• Molecular Formula: C16H20N2O5S
• Molecular Weight: 352.41 g/mol
• Exact Mass: 352.11
• IUPAC Name: (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
• SMILES: C[C@@H]1Cc2cc(C(=O)N3CC[C@@H](C(=O)O)C3)ccc2N1S(C)(=O)=O
• InChI: InChI=1S/C16H20N2O5S/c1-10-7-13-8-11(3-4-14(13)18(10)24(2,22)23)15(19)17-6-5-12(9-17)16(20)21/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,20,21)/t10-,12-/m1/s1
• InChIKey: KMMQAUQKRKODEK-ZYHUDNBSSA-N
• XLogP: 0.94
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.41
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 129491377) is (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid is C[C@@H]1Cc2cc(C(=O)N3CC[C@@H](C(=O)O)C3)ccc2N1S(C)(=O)=O.

What is the InChIKey of (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is KMMQAUQKRKODEK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-10-7-13-8-11(3-4-14(13)18(10)24(2,22)23)15(19)17-6-5-12(9-17)16(20)21/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,20,21)/t10-,12-/m1/s1.

What are the key properties of (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129491377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).