tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate

C27H36N2O7 — CID 101417520

About tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate

tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate (PubChem CID 101417520) has the molecular formula C27H36N2O7 and a molecular weight of 500.59 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate
• PubChem CID: 101417520
• Molecular Formula: C27H36N2O7
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.25
• IUPAC Name: tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate
• SMILES: CCOC(=O)/C(=C\CCNC(=O)OC(C)(C)C)CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
• InChI: InChI=1S/C27H36N2O7/c1-8-34-23(31)18(12-11-15-28-24(32)35-26(2,3)4)16-22(30)20-17-29(25(33)36-27(5,6)7)21-14-10-9-13-19(20)21/h9-10,12-14,17H,8,11,15-16H2,1-7H3,(H,28,32)/b18-12-
• InChIKey: JYYGZAAFDVKXDN-PDGQHHTCSA-N
• XLogP: 5.40
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	5.40
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate (CID 101417520) is tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate is CCOC(=O)/C(=C\CCNC(=O)OC(C)(C)C)CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.

What is the InChIKey of tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate?

The InChIKey is JYYGZAAFDVKXDN-PDGQHHTCSA-N. The full InChI is InChI=1S/C27H36N2O7/c1-8-34-23(31)18(12-11-15-28-24(32)35-26(2,3)4)16-22(30)20-17-29(25(33)36-27(5,6)7)21-14-10-9-13-19(20)21/h9-10,12-14,17H,8,11,15-16H2,1-7H3,(H,28,32)/b18-12-.

What are the key properties of tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate?

tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate has a molecular weight of 500.59 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(Z)-3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]indole-1-carboxylate is sourced from PubChem (CID 101417520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).