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

C28H34N2O4 — CID 59808961

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

ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate (PubChem CID 59808961) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate
• PubChem CID: 59808961
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cccc(C#N)c1OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C28H34N2O4/c1-4-33-26(32)13-12-21-10-7-11-24(17-29)27(21)34-19-25(31)18-30-28(2,3)16-20-14-22-8-5-6-9-23(22)15-20/h5-13,20,25,30-31H,4,14-16,18-19H2,1-3H3/b13-12+/t25-/m1/s1
• InChIKey: VGMGPZZJDMQFSK-ZOGNMOHXSA-N
• XLogP: 4.05
• TPSA: 91.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate (CID 59808961) is ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate.

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

The canonical SMILES for ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(C#N)c1OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.

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

The InChIKey is VGMGPZZJDMQFSK-ZOGNMOHXSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-33-26(32)13-12-21-10-7-11-24(17-29)27(21)34-19-25(31)18-30-28(2,3)16-20-14-22-8-5-6-9-23(22)15-20/h5-13,20,25,30-31H,4,14-16,18-19H2,1-3H3/b13-12+/t25-/m1/s1.

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

ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate has a molecular weight of 462.59 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 59808961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).