benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate

C38H36N2O7 — CID 149239561

About benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate

benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate (PubChem CID 149239561) has the molecular formula C38H36N2O7 and a molecular weight of 632.71 g/mol. Its IUPAC name is benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
• PubChem CID: 149239561
• Molecular Formula: C38H36N2O7
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.25
• IUPAC Name: benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N/C(=C\c1cn(C(=O)OCc2ccccc2)c2cc(OCc3ccccc3)ccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H36N2O7/c1-38(2,3)47-36(42)39-33(35(41)45-25-28-15-9-5-10-16-28)21-30-23-40(37(43)46-26-29-17-11-6-12-18-29)34-22-31(19-20-32(30)34)44-24-27-13-7-4-8-14-27/h4-23H,24-26H2,1-3H3,(H,39,42)/b33-21-
• InChIKey: XLXJYAORMDHDOP-HWIUFGAZSA-N
• XLogP: 8.01
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate?

The IUPAC name of benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate (CID 149239561) is benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate.

What is the SMILES notation for benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate?

The canonical SMILES for benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate is CC(C)(C)OC(=O)N/C(=C\c1cn(C(=O)OCc2ccccc2)c2cc(OCc3ccccc3)ccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate?

The InChIKey is XLXJYAORMDHDOP-HWIUFGAZSA-N. The full InChI is InChI=1S/C38H36N2O7/c1-38(2,3)47-36(42)39-33(35(41)45-25-28-15-9-5-10-16-28)21-30-23-40(37(43)46-26-29-17-11-6-12-18-29)34-22-31(19-20-32(30)34)44-24-27-13-7-4-8-14-27/h4-23H,24-26H2,1-3H3,(H,39,42)/b33-21-.

What are the key properties of benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate?

benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate has a molecular weight of 632.71 g/mol, XLogP of 8.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 149239561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).