2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

C31H31Cl2N5O4 — CID 68750786

About 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide (PubChem CID 68750786) has the molecular formula C31H31Cl2N5O4 and a molecular weight of 608.53 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 68750786
• Molecular Formula: C31H31Cl2N5O4
• Molecular Weight: 608.53 g/mol
• Exact Mass: 607.18
• IUPAC Name: 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)CC3C(=O)N(CCc4ccc(Cl)cc4Cl)CC(=O)N3Cc3ccncc3)c2c1
• InChI: InChI=1S/C31H31Cl2N5O4/c1-42-24-4-5-27-25(15-24)22(17-36-27)8-12-35-29(39)16-28-31(41)37(13-9-21-2-3-23(32)14-26(21)33)19-30(40)38(28)18-20-6-10-34-11-7-20/h2-7,10-11,14-15,17,28,36H,8-9,12-13,16,18-19H2,1H3,(H,35,39)
• InChIKey: YPXZEUIHNMDUFR-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide (CID 68750786) is 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide is COc1ccc2[nH]cc(CCNC(=O)CC3C(=O)N(CCc4ccc(Cl)cc4Cl)CC(=O)N3Cc3ccncc3)c2c1.

What is the InChIKey of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?

The InChIKey is YPXZEUIHNMDUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O4/c1-42-24-4-5-27-25(15-24)22(17-36-27)8-12-35-29(39)16-28-31(41)37(13-9-21-2-3-23(32)14-26(21)33)19-30(40)38(28)18-20-6-10-34-11-7-20/h2-7,10-11,14-15,17,28,36H,8-9,12-13,16,18-19H2,1H3,(H,35,39).

What are the key properties of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?

2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 608.53 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 68750786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).