ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate

C27H31ClN4O4 — CID 59146046

About ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate

ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate (PubChem CID 59146046) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate
• PubChem CID: 59146046
• Molecular Formula: C27H31ClN4O4
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.20
• IUPAC Name: ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate
• SMILES: CCOC(=O)CCNCCc1cn(C)c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12
• InChI: InChI=1S/C27H31ClN4O4/c1-5-34-24(33)12-14-29-13-11-19-16-32(4)25-20(19)7-6-8-21(25)26-30-27(36-31-26)18-9-10-23(22(28)15-18)35-17(2)3/h6-10,15-17,29H,5,11-14H2,1-4H3
• InChIKey: AQDCLSDXUUWJMM-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 91.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate?

The IUPAC name of ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate (CID 59146046) is ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate.

What is the SMILES notation for ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate?

The canonical SMILES for ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate is CCOC(=O)CCNCCc1cn(C)c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12.

What is the InChIKey of ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate?

The InChIKey is AQDCLSDXUUWJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-5-34-24(33)12-14-29-13-11-19-16-32(4)25-20(19)7-6-8-21(25)26-30-27(36-31-26)18-9-10-23(22(28)15-18)35-17(2)3/h6-10,15-17,29H,5,11-14H2,1-4H3.

What are the key properties of ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate?

ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate has a molecular weight of 511.02 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate is sourced from PubChem (CID 59146046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).