2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid

C31H36ClN5O3 — CID 110165930

About 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid

2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid (PubChem CID 110165930) has the molecular formula C31H36ClN5O3 and a molecular weight of 562.11 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
• PubChem CID: 110165930
• Molecular Formula: C31H36ClN5O3
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
• SMILES: Cc1cc(OCCN2CCN(c3ncc(C(=O)O)c(CCCc4cn(C)c5ccccc45)n3)CC2)cc(C)c1Cl
• InChI: InChI=1S/C31H36ClN5O3/c1-21-17-24(18-22(2)29(21)32)40-16-15-36-11-13-37(14-12-36)31-33-19-26(30(38)39)27(34-31)9-6-7-23-20-35(3)28-10-5-4-8-25(23)28/h4-5,8,10,17-20H,6-7,9,11-16H2,1-3H3,(H,38,39)
• InChIKey: VSMHFVAXQAPLJN-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid (CID 110165930) is 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid is Cc1cc(OCCN2CCN(c3ncc(C(=O)O)c(CCCc4cn(C)c5ccccc45)n3)CC2)cc(C)c1Cl.

What is the InChIKey of 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?

The InChIKey is VSMHFVAXQAPLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O3/c1-21-17-24(18-22(2)29(21)32)40-16-15-36-11-13-37(14-12-36)31-33-19-26(30(38)39)27(34-31)9-6-7-23-20-35(3)28-10-5-4-8-25(23)28/h4-5,8,10,17-20H,6-7,9,11-16H2,1-3H3,(H,38,39).

What are the key properties of 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?

2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid has a molecular weight of 562.11 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110165930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).