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

C32H32N2O6 — CID 163579292

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

benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate (PubChem CID 163579292) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate
• PubChem CID: 163579292
• Molecular Formula: C32H32N2O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.23
• IUPAC Name: benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate
• SMILES: Cc1ccc2c(/C=C(\NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)cn(C(=O)OCc3ccccc3)c2c1
• InChI: InChI=1S/C32H32N2O6/c1-22-15-16-26-25(19-34(28(26)17-22)31(37)39-21-24-13-9-6-10-14-24)18-27(33-30(36)40-32(2,3)4)29(35)38-20-23-11-7-5-8-12-23/h5-19H,20-21H2,1-4H3,(H,33,36)/b27-18-
• InChIKey: DBWDJUAWPBILKQ-IMRQLAEWSA-N
• XLogP: 6.74
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	6.74
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 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate?

The IUPAC name of benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate (CID 163579292) is benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate.

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

The canonical SMILES for benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate is Cc1ccc2c(/C=C(\NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)cn(C(=O)OCc3ccccc3)c2c1.

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

The InChIKey is DBWDJUAWPBILKQ-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-22-15-16-26-25(19-34(28(26)17-22)31(37)39-21-24-13-9-6-10-14-24)18-27(33-30(36)40-32(2,3)4)29(35)38-20-23-11-7-5-8-12-23/h5-19H,20-21H2,1-4H3,(H,33,36)/b27-18-.

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

benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate is sourced from PubChem (CID 163579292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).