ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride

C29H39ClFNO4 — CID 142675401

About ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride

ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride (PubChem CID 142675401) has the molecular formula C29H39ClFNO4 and a molecular weight of 520.09 g/mol. Its IUPAC name is ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride
• PubChem CID: 142675401
• Molecular Formula: C29H39ClFNO4
• Molecular Weight: 520.09 g/mol
• Exact Mass: 519.26
• IUPAC Name: ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride
• SMILES: C=CCC(C(=O)OCC)c1ccc(F)c(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1.Cl
• InChI: InChI=1S/C29H38FNO4.ClH/c1-5-9-25(28(33)34-6-2)23-12-13-26(30)27(16-23)35-19-24(32)18-31-29(3,4)17-20-14-21-10-7-8-11-22(21)15-20;/h5,7-8,10-13,16,20,24-25,31-32H,1,6,9,14-15,17-19H2,2-4H3;1H/t24-,25?;/m1./s1
• InChIKey: LJRZCSDDDHIUMG-KDVKGMEDSA-N
• XLogP: 5.38
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.09
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride?

The IUPAC name of ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride (CID 142675401) is ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride.

What is the SMILES notation for ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride?

The canonical SMILES for ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride is C=CCC(C(=O)OCC)c1ccc(F)c(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1.Cl.

What is the InChIKey of ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride?

The InChIKey is LJRZCSDDDHIUMG-KDVKGMEDSA-N. The full InChI is InChI=1S/C29H38FNO4.ClH/c1-5-9-25(28(33)34-6-2)23-12-13-26(30)27(16-23)35-19-24(32)18-31-29(3,4)17-20-14-21-10-7-8-11-22(21)15-20;/h5,7-8,10-13,16,20,24-25,31-32H,1,6,9,14-15,17-19H2,2-4H3;1H/t24-,25?;/m1./s1.

What are the key properties of ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride?

ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride has a molecular weight of 520.09 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]pent-4-enoate;hydrochloride is sourced from PubChem (CID 142675401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).