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

C31H41NO4 — CID 123387646

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

ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate (PubChem CID 123387646) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate
• PubChem CID: 123387646
• Molecular Formula: C31H41NO4
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.30
• IUPAC Name: ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1ccccc1[C@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)C1CC1
• InChI: InChI=1S/C31H41NO4/c1-4-35-29(34)16-15-23-9-7-8-12-28(23)30(24-13-14-24)36-21-27(33)20-32-31(2,3)19-22-17-25-10-5-6-11-26(25)18-22/h5-12,15-16,22,24,27,30,32-33H,4,13-14,17-21H2,1-3H3/t27-,30-/m1/s1
• InChIKey: INKGCFZXEJFKGV-POURPWNDSA-N
• XLogP: 5.26
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate (CID 123387646) is ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate.

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

The canonical SMILES for ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccccc1[C@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)C1CC1.

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

The InChIKey is INKGCFZXEJFKGV-POURPWNDSA-N. The full InChI is InChI=1S/C31H41NO4/c1-4-35-29(34)16-15-23-9-7-8-12-28(23)30(24-13-14-24)36-21-27(33)20-32-31(2,3)19-22-17-25-10-5-6-11-26(25)18-22/h5-12,15-16,22,24,27,30,32-33H,4,13-14,17-21H2,1-3H3/t27-,30-/m1/s1.

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

ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate has a molecular weight of 491.67 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 123387646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).