2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

C26H32N4O4 — CID 42654706

About 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 42654706) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
• PubChem CID: 42654706
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
• SMILES: CN(C)C(=O)CCN1CCN(C(C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1
• InChI: InChI=1S/C26H32N4O4/c1-28(2)24(31)10-11-29-12-14-30(15-13-29)25(26(32)33)22-17-27-23-9-8-20(16-21(22)23)34-18-19-6-4-3-5-7-19/h3-9,16-17,25,27H,10-15,18H2,1-2H3,(H,32,33)
• InChIKey: TWFNJZLVJGSKPD-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 89.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?

The IUPAC name of 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (CID 42654706) is 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.

What is the SMILES notation for 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?

The canonical SMILES for 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is CN(C)C(=O)CCN1CCN(C(C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1.

What is the InChIKey of 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?

The InChIKey is TWFNJZLVJGSKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-28(2)24(31)10-11-29-12-14-30(15-13-29)25(26(32)33)22-17-27-23-9-8-20(16-21(22)23)34-18-19-6-4-3-5-7-19/h3-9,16-17,25,27H,10-15,18H2,1-2H3,(H,32,33).

What are the key properties of 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?

2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 464.57 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42654706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).