[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

C18H27N3O3S — CID 125146457

About [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (PubChem CID 125146457) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
• PubChem CID: 125146457
• Molecular Formula: C18H27N3O3S
• Molecular Weight: 365.50 g/mol
• Exact Mass: 365.18
• IUPAC Name: [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
• SMILES: C[C@H](N)[C@@H]1CCCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)C1
• InChI: InChI=1S/C18H27N3O3S/c1-12-9-16-10-14(6-7-17(16)21(12)25(3,23)24)18(22)20-8-4-5-15(11-20)13(2)19/h6-7,10,12-13,15H,4-5,8-9,11,19H2,1-3H3/t12-,13-,15+/m0/s1
• InChIKey: JYHNNRSHAJIRJE-KCQAQPDRSA-N
• XLogP: 1.60
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.50
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?

The IUPAC name of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (CID 125146457) is [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.

What is the SMILES notation for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?

The canonical SMILES for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is C[C@H](N)[C@@H]1CCCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)C1.

What is the InChIKey of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?

The InChIKey is JYHNNRSHAJIRJE-KCQAQPDRSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-12-9-16-10-14(6-7-17(16)21(12)25(3,23)24)18(22)20-8-4-5-15(11-20)13(2)19/h6-7,10,12-13,15H,4-5,8-9,11,19H2,1-3H3/t12-,13-,15+/m0/s1.

What are the key properties of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone has a molecular weight of 365.50 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is sourced from PubChem (CID 125146457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).