ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate

C27H34N4O4 — CID 5258884

About ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate

ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate (PubChem CID 5258884) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
• PubChem CID: 5258884
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2cccc(C)c2C)CC1
• InChI: InChI=1S/C27H34N4O4/c1-5-35-27(33)26-25(21-17-20(34-4)9-10-22(21)28-26)29-24(32)11-12-30-13-15-31(16-14-30)23-8-6-7-18(2)19(23)3/h6-10,17,28H,5,11-16H2,1-4H3,(H,29,32)
• InChIKey: PLSXJBKFJYHEJW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate?

The IUPAC name of ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate (CID 5258884) is ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2cccc(C)c2C)CC1.

What is the InChIKey of ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate?

The InChIKey is PLSXJBKFJYHEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-5-35-27(33)26-25(21-17-20(34-4)9-10-22(21)28-26)29-24(32)11-12-30-13-15-31(16-14-30)23-8-6-7-18(2)19(23)3/h6-10,17,28H,5,11-16H2,1-4H3,(H,29,32).

What are the key properties of ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate?

ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 5258884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).