tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate

C40H47N3O10 — CID 175392716

About tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 175392716) has the molecular formula C40H47N3O10 and a molecular weight of 729.83 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 175392716
• Molecular Formula: C40H47N3O10
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.33
• IUPAC Name: tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
• SMILES: COc1cc(C=Cc2ccc(OC(=O)OCCNC(=O)C(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)NC(=O)OC(C)(C)C)cc2)cc(OC)c1
• InChI: InChI=1S/C40H47N3O10/c1-39(2,3)52-36(45)42-33(23-28-25-43(37(46)53-40(4,5)6)34-12-10-9-11-32(28)34)35(44)41-19-20-50-38(47)51-29-17-15-26(16-18-29)13-14-27-21-30(48-7)24-31(22-27)49-8/h9-18,21-22,24-25,33H,19-20,23H2,1-8H3,(H,41,44)(H,42,45)
• InChIKey: RQCQFKILMODTLF-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 152.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate (CID 175392716) is tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate is COc1cc(C=Cc2ccc(OC(=O)OCCNC(=O)C(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)NC(=O)OC(C)(C)C)cc2)cc(OC)c1.

What is the InChIKey of tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is RQCQFKILMODTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O10/c1-39(2,3)52-36(45)42-33(23-28-25-43(37(46)53-40(4,5)6)34-12-10-9-11-32(28)34)35(44)41-19-20-50-38(47)51-29-17-15-26(16-18-29)13-14-27-21-30(48-7)24-31(22-27)49-8/h9-18,21-22,24-25,33H,19-20,23H2,1-8H3,(H,41,44)(H,42,45).

What are the key properties of tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 729.83 g/mol, XLogP of 7.38, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 175392716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).