ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate

C26H30N4O4 — CID 170328906

About ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate

ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate (PubChem CID 170328906) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate
• PubChem CID: 170328906
• Molecular Formula: C26H30N4O4
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.23
• IUPAC Name: ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate
• SMILES: CCOC(=O)c1ccccc1NC(C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H30N4O4/c1-5-33-24(31)19-11-7-9-13-21(19)29-23(15-27)22(30-25(32)34-26(2,3)4)14-17-16-28-20-12-8-6-10-18(17)20/h6-13,16,22-23,28-29H,5,14H2,1-4H3,(H,30,32)/t22-,23?/m0/s1
• InChIKey: JETUUYPDCKXEIQ-NQCNTLBGSA-N
• XLogP: 4.78
• TPSA: 116.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate?

The IUPAC name of ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate (CID 170328906) is ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate.

What is the SMILES notation for ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate?

The canonical SMILES for ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate is CCOC(=O)c1ccccc1NC(C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate?

The InChIKey is JETUUYPDCKXEIQ-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-5-33-24(31)19-11-7-9-13-21(19)29-23(15-27)22(30-25(32)34-26(2,3)4)14-17-16-28-20-12-8-6-10-18(17)20/h6-13,16,22-23,28-29H,5,14H2,1-4H3,(H,30,32)/t22-,23?/m0/s1.

What are the key properties of ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate?

ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate has a molecular weight of 462.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate is sourced from PubChem (CID 170328906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).