ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate

C30H41NO4 — CID 58572638

About ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate

ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate (PubChem CID 58572638) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate
• PubChem CID: 58572638
• Molecular Formula: C30H41NO4
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.30
• IUPAC Name: ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cccc(C)c1C(C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C30H41NO4/c1-6-34-28(33)15-14-24-13-9-10-21(2)29(24)22(3)35-20-27(32)19-31-30(4,5)18-23-16-25-11-7-8-12-26(25)17-23/h7-15,22-23,27,31-32H,6,16-20H2,1-5H3/b15-14+/t22?,27-/m1/s1
• InChIKey: VUEUKYBFSBGQTQ-DYGXJSDNSA-N
• XLogP: 5.18
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate (CID 58572638) is ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(C)c1C(C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.

What is the InChIKey of ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate?

The InChIKey is VUEUKYBFSBGQTQ-DYGXJSDNSA-N. The full InChI is InChI=1S/C30H41NO4/c1-6-34-28(33)15-14-24-13-9-10-21(2)29(24)22(3)35-20-27(32)19-31-30(4,5)18-23-16-25-11-7-8-12-26(25)17-23/h7-15,22-23,27,31-32H,6,16-20H2,1-5H3/b15-14+/t22?,27-/m1/s1.

What are the key properties of ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate?

ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate has a molecular weight of 479.66 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate is sourced from PubChem (CID 58572638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).