2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane

C49H50N4O5 — CID 158904729

About 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane

2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane (PubChem CID 158904729) has the molecular formula C49H50N4O5 and a molecular weight of 774.96 g/mol. Its IUPAC name is 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane.

Molecular Properties

• Compound Name: 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane
• PubChem CID: 158904729
• Molecular Formula: C49H50N4O5
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.38
• IUPAC Name: 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane
• SMILES: C.CCOC(=O)C(N)Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12.NC(CO)Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12
• InChI: InChI=1S/C25H24N2O3.C23H22N2O2.CH4/c1-2-29-25(28)23(26)15-18-16-27-24-21(9-6-10-22(18)24)17-11-13-20(14-12-17)30-19-7-4-3-5-8-19;24-18(15-26)13-17-14-25-23-21(7-4-8-22(17)23)16-9-11-20(12-10-16)27-19-5-2-1-3-6-19;/h3-14,16,23,27H,2,15,26H2,1H3;1-12,14,18,25-26H,13,15,24H2;1H4
• InChIKey: JFXCCGAGFPTHQN-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 148.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane?

The IUPAC name of 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane (CID 158904729) is 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane.

What is the SMILES notation for 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane?

The canonical SMILES for 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane is C.CCOC(=O)C(N)Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12.NC(CO)Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12.

What is the InChIKey of 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane?

The InChIKey is JFXCCGAGFPTHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3.C23H22N2O2.CH4/c1-2-29-25(28)23(26)15-18-16-27-24-21(9-6-10-22(18)24)17-11-13-20(14-12-17)30-19-7-4-3-5-8-19;24-18(15-26)13-17-14-25-23-21(7-4-8-22(17)23)16-9-11-20(12-10-16)27-19-5-2-1-3-6-19;/h3-14,16,23,27H,2,15,26H2,1H3;1-12,14,18,25-26H,13,15,24H2;1H4.

What are the key properties of 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane?

2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane has a molecular weight of 774.96 g/mol, XLogP of 10.19, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane is sourced from PubChem (CID 158904729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).