(2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol

C28H30N6O2S — CID 58847543

About (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol

(2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol (PubChem CID 58847543) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol
• PubChem CID: 58847543
• Molecular Formula: C28H30N6O2S
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.22
• IUPAC Name: (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol
• SMILES: CC(C)(Cc1c[nH]c2c(/C=C/c3nn[nH]n3)cccc12)NC[C@H](O)COc1ccccc1-c1cccs1
• InChI: InChI=1S/C28H30N6O2S/c1-28(2,30-17-21(35)18-36-24-10-4-3-8-23(24)25-11-6-14-37-25)15-20-16-29-27-19(7-5-9-22(20)27)12-13-26-31-33-34-32-26/h3-14,16,21,29-30,35H,15,17-18H2,1-2H3,(H,31,32,33,34)/b13-12+/t21-/m0/s1
• InChIKey: HAUXPQPGNPIWAU-IWGBCORSSA-N
• XLogP: 4.93
• TPSA: 111.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol?

The IUPAC name of (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol (CID 58847543) is (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol is CC(C)(Cc1c[nH]c2c(/C=C/c3nn[nH]n3)cccc12)NC[C@H](O)COc1ccccc1-c1cccs1.

What is the InChIKey of (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol?

The InChIKey is HAUXPQPGNPIWAU-IWGBCORSSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-28(2,30-17-21(35)18-36-24-10-4-3-8-23(24)25-11-6-14-37-25)15-20-16-29-27-19(7-5-9-22(20)27)12-13-26-31-33-34-32-26/h3-14,16,21,29-30,35H,15,17-18H2,1-2H3,(H,31,32,33,34)/b13-12+/t21-/m0/s1.

What are the key properties of (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol?

(2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol has a molecular weight of 514.66 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 58847543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).