(2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine

C26H27FN2O2 — CID 8645493

About (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine

(2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 8645493) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

• Compound Name: (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine
• PubChem CID: 8645493
• Molecular Formula: C26H27FN2O2
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.21
• IUPAC Name: (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine
• SMILES: COc1cccc([C@@H](CN[C@@H](C)c2ccc(F)cc2)c2c[nH]c3ccccc23)c1OC
• InChI: InChI=1S/C26H27FN2O2/c1-17(18-11-13-19(27)14-12-18)28-15-23(21-8-6-10-25(30-2)26(21)31-3)22-16-29-24-9-5-4-7-20(22)24/h4-14,16-17,23,28-29H,15H2,1-3H3/t17-,23+/m0/s1
• InChIKey: GEWPHGNAXHKXBQ-GAJHUEQPSA-N
• XLogP: 5.81
• TPSA: 46.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine?

The IUPAC name of (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine (CID 8645493) is (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine.

What is the SMILES notation for (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine?

The canonical SMILES for (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine is COc1cccc([C@@H](CN[C@@H](C)c2ccc(F)cc2)c2c[nH]c3ccccc23)c1OC.

What is the InChIKey of (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine?

The InChIKey is GEWPHGNAXHKXBQ-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-17(18-11-13-19(27)14-12-18)28-15-23(21-8-6-10-25(30-2)26(21)31-3)22-16-29-24-9-5-4-7-20(22)24/h4-14,16-17,23,28-29H,15H2,1-3H3/t17-,23+/m0/s1.

What are the key properties of (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine?

(2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 418.51 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 8645493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).