methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

C28H29N3O3 — CID 173050142

About methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (PubChem CID 173050142) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
• PubChem CID: 173050142
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccc([C@@H]2CCCN2CCc2c(-c3cc(C)on3)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C28H29N3O3/c1-19-18-25(30-34-19)28-23(22-6-3-4-7-24(22)29-28)15-17-31-16-5-8-26(31)21-12-9-20(10-13-21)11-14-27(32)33-2/h3-4,6-7,9-14,18,26,29H,5,8,15-17H2,1-2H3/t26-/m0/s1
• InChIKey: UVAMKOXORRFZTE-SANMLTNESA-N
• XLogP: 5.70
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?

The IUPAC name of methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (CID 173050142) is methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?

The canonical SMILES for methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc([C@@H]2CCCN2CCc2c(-c3cc(C)on3)[nH]c3ccccc23)cc1.

What is the InChIKey of methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?

The InChIKey is UVAMKOXORRFZTE-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-18-25(30-34-19)28-23(22-6-3-4-7-24(22)29-28)15-17-31-16-5-8-26(31)21-12-9-20(10-13-21)11-14-27(32)33-2/h3-4,6-7,9-14,18,26,29H,5,8,15-17H2,1-2H3/t26-/m0/s1.

What are the key properties of methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?

methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 455.56 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 173050142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).