ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate

C27H34N2O4 — CID 73058222

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate (PubChem CID 73058222) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate
• PubChem CID: 73058222
• Molecular Formula: C27H34N2O4
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.25
• IUPAC Name: ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1c(CCCc2ccccc2)[nH]c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34N2O4/c1-5-32-25(30)24(29-26(31)33-27(2,3)4)18-21-20-15-9-10-16-22(20)28-23(21)17-11-14-19-12-7-6-8-13-19/h6-10,12-13,15-16,24,28H,5,11,14,17-18H2,1-4H3,(H,29,31)/t24-/m0/s1
• InChIKey: WXSHDBMRKGMVED-DEOSSOPVSA-N
• XLogP: 5.34
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate?

The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate (CID 73058222) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate?

The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate is CCOC(=O)[C@H](Cc1c(CCCc2ccccc2)[nH]c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate?

The InChIKey is WXSHDBMRKGMVED-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-5-32-25(30)24(29-26(31)33-27(2,3)4)18-21-20-15-9-10-16-22(20)28-23(21)17-11-14-19-12-7-6-8-13-19/h6-10,12-13,15-16,24,28H,5,11,14,17-18H2,1-4H3,(H,29,31)/t24-/m0/s1.

What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate?

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate has a molecular weight of 450.58 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 73058222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).