(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine

C27H27FN4O3S — CID 46912242

About (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 46912242) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
• PubChem CID: 46912242
• Molecular Formula: C27H27FN4O3S
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.18
• IUPAC Name: (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
• SMILES: CNCc1ccccc1Sc1c[nH]c2cc(F)ccc12.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
• InChI: InChI=1S/C16H15FN2S.C11H12N2O3/c1-18-9-11-4-2-3-5-15(11)20-16-10-19-14-8-12(17)6-7-13(14)16;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h2-8,10,18-19H,9H2,1H3;1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t;9-/m.0/s1
• InChIKey: QTHCCOOGJNCZIW-NPULLEENSA-N
• XLogP: 5.01
• TPSA: 127.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?

The IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (CID 46912242) is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.

What is the SMILES notation for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?

The canonical SMILES for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is CNCc1ccccc1Sc1c[nH]c2cc(F)ccc12.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?

The InChIKey is QTHCCOOGJNCZIW-NPULLEENSA-N. The full InChI is InChI=1S/C16H15FN2S.C11H12N2O3/c1-18-9-11-4-2-3-5-15(11)20-16-10-19-14-8-12(17)6-7-13(14)16;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h2-8,10,18-19H,9H2,1H3;1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t;9-/m.0/s1.

What are the key properties of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 506.60 g/mol, XLogP of 5.01, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 46912242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).