3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol

C30H27F2N3O2 — CID 135215801

About 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol

3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol (PubChem CID 135215801) has the molecular formula C30H27F2N3O2 and a molecular weight of 499.56 g/mol. Its IUPAC name is 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol.

Molecular Properties

• Compound Name: 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol
• PubChem CID: 135215801
• Molecular Formula: C30H27F2N3O2
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.21
• IUPAC Name: 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol
• SMILES: COc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NCCc2c[nH]c3ccc(O)cc23)cc1
• InChI: InChI=1S/C30H27F2N3O2/c1-37-25-7-4-20(5-8-25)26-3-2-11-34-30(26)29(15-19-13-22(31)16-23(32)14-19)33-12-10-21-18-35-28-9-6-24(36)17-27(21)28/h2-9,11,13-14,16-18,29,33,35-36H,10,12,15H2,1H3/t29-/m0/s1
• InChIKey: ZDHAMFNBGXDJLA-LJAQVGFWSA-N
• XLogP: 6.34
• TPSA: 70.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol?

The IUPAC name of 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol (CID 135215801) is 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol.

What is the SMILES notation for 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol?

The canonical SMILES for 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol is COc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NCCc2c[nH]c3ccc(O)cc23)cc1.

What is the InChIKey of 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol?

The InChIKey is ZDHAMFNBGXDJLA-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H27F2N3O2/c1-37-25-7-4-20(5-8-25)26-3-2-11-34-30(26)29(15-19-13-22(31)16-23(32)14-19)33-12-10-21-18-35-28-9-6-24(36)17-27(21)28/h2-9,11,13-14,16-18,29,33,35-36H,10,12,15H2,1H3/t29-/m0/s1.

What are the key properties of 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol?

3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol has a molecular weight of 499.56 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol is sourced from PubChem (CID 135215801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).