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

C27H37Cl2NO4 — CID 10075057

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

ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride (PubChem CID 10075057) has the molecular formula C27H37Cl2NO4 and a molecular weight of 510.50 g/mol. Its IUPAC name is ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride
• PubChem CID: 10075057
• Molecular Formula: C27H37Cl2NO4
• Molecular Weight: 510.50 g/mol
• Exact Mass: 509.21
• IUPAC Name: ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride
• SMILES: CCOC(=O)CCc1cc(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)ccc1Cl.Cl
• InChI: InChI=1S/C27H36ClNO4.ClH/c1-4-32-26(31)12-9-22-15-24(10-11-25(22)28)33-18-23(30)17-29-27(2,3)16-19-13-20-7-5-6-8-21(20)14-19;/h5-8,10-11,15,19,23,29-30H,4,9,12-14,16-18H2,1-3H3;1H/t23-;/m1./s1
• InChIKey: RGOCPFWXRPQLKU-GNAFDRTKSA-N
• XLogP: 5.17
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride (CID 10075057) is ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride.

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

The canonical SMILES for ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride is CCOC(=O)CCc1cc(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)ccc1Cl.Cl.

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

The InChIKey is RGOCPFWXRPQLKU-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H36ClNO4.ClH/c1-4-32-26(31)12-9-22-15-24(10-11-25(22)28)33-18-23(30)17-29-27(2,3)16-19-13-20-7-5-6-8-21(20)14-19;/h5-8,10-11,15,19,23,29-30H,4,9,12-14,16-18H2,1-3H3;1H/t23-;/m1./s1.

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

ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride has a molecular weight of 510.50 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 10075057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).