3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide

C40H42N6O4 — CID 155051512

About 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide

3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide (PubChem CID 155051512) has the molecular formula C40H42N6O4 and a molecular weight of 670.81 g/mol. Its IUPAC name is 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide
• PubChem CID: 155051512
• Molecular Formula: C40H42N6O4
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.33
• IUPAC Name: 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide
• SMILES: CC(O)Cc1c(-c2cccc(Oc3cc(O)cc(N4CCN(c5ccccc5)CC4CCC(N)=O)c3)c2)ncn1Cc1cccc2[nH]ccc12
• InChI: InChI=1S/C40H42N6O4/c1-27(47)19-38-40(43-26-45(38)24-29-8-6-12-37-36(29)15-16-42-37)28-7-5-11-34(20-28)50-35-22-32(21-33(48)23-35)46-18-17-44(30-9-3-2-4-10-30)25-31(46)13-14-39(41)49/h2-12,15-16,20-23,26-27,31,42,47-48H,13-14,17-19,24-25H2,1H3,(H2,41,49)
• InChIKey: XYYYVCLIKBDAJI-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 132.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide?

The IUPAC name of 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide (CID 155051512) is 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide.

What is the SMILES notation for 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide?

The canonical SMILES for 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide is CC(O)Cc1c(-c2cccc(Oc3cc(O)cc(N4CCN(c5ccccc5)CC4CCC(N)=O)c3)c2)ncn1Cc1cccc2[nH]ccc12.

What is the InChIKey of 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide?

The InChIKey is XYYYVCLIKBDAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O4/c1-27(47)19-38-40(43-26-45(38)24-29-8-6-12-37-36(29)15-16-42-37)28-7-5-11-34(20-28)50-35-22-32(21-33(48)23-35)46-18-17-44(30-9-3-2-4-10-30)25-31(46)13-14-39(41)49/h2-12,15-16,20-23,26-27,31,42,47-48H,13-14,17-19,24-25H2,1H3,(H2,41,49).

What are the key properties of 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide?

3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide has a molecular weight of 670.81 g/mol, XLogP of 6.46, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-hydroxy-5-[3-[5-(2-hydroxypropyl)-1-(1H-indol-4-ylmethyl)imidazol-4-yl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]propanamide is sourced from PubChem (CID 155051512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).