benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate

C26H28N2O6 — CID 101204984

About benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate

benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate (PubChem CID 101204984) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
• PubChem CID: 101204984
• Molecular Formula: C26H28N2O6
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.19
• IUPAC Name: benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
• SMILES: CCOC(=O)/C(=C/c1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H28N2O6/c1-5-32-23(29)21(27-24(30)34-26(2,3)4)15-19-16-28(22-14-10-9-13-20(19)22)25(31)33-17-18-11-7-6-8-12-18/h6-16H,5,17H2,1-4H3,(H,27,30)/b21-15-
• InChIKey: BNEDDQWNMYMKFU-QNGOZBTKSA-N
• XLogP: 5.25
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?

The IUPAC name of benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate (CID 101204984) is benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate.

What is the SMILES notation for benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?

The canonical SMILES for benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate is CCOC(=O)/C(=C/c1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?

The InChIKey is BNEDDQWNMYMKFU-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-5-32-23(29)21(27-24(30)34-26(2,3)4)15-19-16-28(22-14-10-9-13-20(19)22)25(31)33-17-18-11-7-6-8-12-18/h6-16H,5,17H2,1-4H3,(H,27,30)/b21-15-.

What are the key properties of benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?

benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate is sourced from PubChem (CID 101204984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).