ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate

C31H43NO4 — CID 163768387

About ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate

ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate (PubChem CID 163768387) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate
• PubChem CID: 163768387
• Molecular Formula: C31H43NO4
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.32
• IUPAC Name: ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1c(OC)cccc1[C@@H](C)OC[C@H](C)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C31H43NO4/c1-7-35-30(33)16-15-28-27(13-10-14-29(28)34-6)23(3)36-21-22(2)20-32-31(4,5)19-24-17-25-11-8-9-12-26(25)18-24/h8-16,22-24,32H,7,17-21H2,1-6H3/b16-15+/t22-,23-/m1/s1
• InChIKey: MEICBQLFTGOZLB-LBBXHWODSA-N
• XLogP: 6.16
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
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-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate (CID 163768387) is ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1c(OC)cccc1[C@@H](C)OC[C@H](C)CNC(C)(C)CC1Cc2ccccc2C1.

What is the InChIKey of ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate?

The InChIKey is MEICBQLFTGOZLB-LBBXHWODSA-N. The full InChI is InChI=1S/C31H43NO4/c1-7-35-30(33)16-15-28-27(13-10-14-29(28)34-6)23(3)36-21-22(2)20-32-31(4,5)19-24-17-25-11-8-9-12-26(25)18-24/h8-16,22-24,32H,7,17-21H2,1-6H3/b16-15+/t22-,23-/m1/s1.

What are the key properties of ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate?

ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate has a molecular weight of 493.69 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 163768387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).