tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate

C40H47F2N5O8 — CID 146348754

About tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate

tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate (PubChem CID 146348754) has the molecular formula C40H47F2N5O8 and a molecular weight of 763.84 g/mol. Its IUPAC name is tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate
• PubChem CID: 146348754
• Molecular Formula: C40H47F2N5O8
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.34
• IUPAC Name: tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate
• SMILES: CN(C)C(=O)C=CCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C40H47F2N5O8/c1-39(2,3)54-37(51)44-30(14-9-10-17-33(48)45(7)8)35(49)43-31-15-12-20-46(36(31)50)23-28-21-25-13-11-16-32(34(25)47(28)38(52)55-40(4,5)6)53-24-26-18-19-27(41)22-29(26)42/h10-13,15-22,30H,9,14,23-24H2,1-8H3,(H,43,49)(H,44,51)
• InChIKey: BPAQSQHZGUNFFQ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 150.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate (CID 146348754) is tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate is CN(C)C(=O)C=CCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate?

The InChIKey is BPAQSQHZGUNFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F2N5O8/c1-39(2,3)54-37(51)44-30(14-9-10-17-33(48)45(7)8)35(49)43-31-15-12-20-46(36(31)50)23-28-21-25-13-11-16-32(34(25)47(28)38(52)55-40(4,5)6)53-24-26-18-19-27(41)22-29(26)42/h10-13,15-22,30H,9,14,23-24H2,1-8H3,(H,43,49)(H,44,51).

What are the key properties of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate?

tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate has a molecular weight of 763.84 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate is sourced from PubChem (CID 146348754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).