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

C32H47NO4 — CID 70867302

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

ethyl 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoate (PubChem CID 70867302) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoate
• PubChem CID: 70867302
• Molecular Formula: C32H47NO4
• Molecular Weight: 509.73 g/mol
• Exact Mass: 509.35
• IUPAC Name: ethyl 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoate
• SMILES: CCC[C@@H](OCC(O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccc(C)cc1CCC(=O)OCC
• InChI: InChI=1S/C32H47NO4/c1-6-10-30(29-15-13-23(3)17-27(29)14-16-31(35)36-7-2)37-22-28(34)21-33-32(4,5)20-24-18-25-11-8-9-12-26(25)19-24/h8-9,11-13,15,17,24,28,30,33-34H,6-7,10,14,16,18-22H2,1-5H3/t28?,30-/m1/s1
• InChIKey: IMQZQNINMQIQEU-FUJFQHJFSA-N
• XLogP: 5.88
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.73
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoate (CID 70867302) is ethyl 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoate.

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

The canonical SMILES for ethyl 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoate is CCC[C@@H](OCC(O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccc(C)cc1CCC(=O)OCC.

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

The InChIKey is IMQZQNINMQIQEU-FUJFQHJFSA-N. The full InChI is InChI=1S/C32H47NO4/c1-6-10-30(29-15-13-23(3)17-27(29)14-16-31(35)36-7-2)37-22-28(34)21-33-32(4,5)20-24-18-25-11-8-9-12-26(25)19-24/h8-9,11-13,15,17,24,28,30,33-34H,6-7,10,14,16,18-22H2,1-5H3/t28?,30-/m1/s1.

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

ethyl 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoate has a molecular weight of 509.73 g/mol, XLogP of 5.88, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoate is sourced from PubChem (CID 70867302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).