ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate

C29H39ClFNO4 — CID 58572361

About ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate

ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate (PubChem CID 58572361) has the molecular formula C29H39ClFNO4 and a molecular weight of 520.09 g/mol. Its IUPAC name is ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate
• PubChem CID: 58572361
• Molecular Formula: C29H39ClFNO4
• Molecular Weight: 520.09 g/mol
• Exact Mass: 519.26
• IUPAC Name: ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate
• SMILES: CCOC(=O)CCc1cc(Cl)c(F)cc1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C29H39ClFNO4/c1-5-35-28(34)11-10-23-14-26(30)27(31)15-25(23)19(2)36-18-24(33)17-32-29(3,4)16-20-12-21-8-6-7-9-22(21)13-20/h6-9,14-15,19-20,24,32-33H,5,10-13,16-18H2,1-4H3/t19-,24-/m1/s1
• InChIKey: MWFIIYFTLYEANS-NTKDMRAZSA-N
• XLogP: 5.59
• 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	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate?

The IUPAC name of ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate (CID 58572361) is ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate.

What is the SMILES notation for ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate?

The canonical SMILES for ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate is CCOC(=O)CCc1cc(Cl)c(F)cc1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.

What is the InChIKey of ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate?

The InChIKey is MWFIIYFTLYEANS-NTKDMRAZSA-N. The full InChI is InChI=1S/C29H39ClFNO4/c1-5-35-28(34)11-10-23-14-26(30)27(31)15-25(23)19(2)36-18-24(33)17-32-29(3,4)16-20-12-21-8-6-7-9-22(21)13-20/h6-9,14-15,19-20,24,32-33H,5,10-13,16-18H2,1-4H3/t19-,24-/m1/s1.

What are the key properties of ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate?

ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate has a molecular weight of 520.09 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-chloro-2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate is sourced from PubChem (CID 58572361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).