tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate

C30H34F4N4O5 — CID 170075669

About tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate

tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate (PubChem CID 170075669) has the molecular formula C30H34F4N4O5 and a molecular weight of 606.62 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate
• PubChem CID: 170075669
• Molecular Formula: C30H34F4N4O5
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.25
• IUPAC Name: tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate
• SMILES: CNC(=O)/C=C/CCCC(=O)Nc1cccn(Cc2cc3cc(F)cc(CCC(F)(F)F)c3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C30H34F4N4O5/c1-29(2,3)43-28(42)38-22(17-20-16-21(31)15-19(26(20)38)12-13-30(32,33)34)18-37-14-8-9-23(27(37)41)36-25(40)11-7-5-6-10-24(39)35-4/h6,8-10,14-17H,5,7,11-13,18H2,1-4H3,(H,35,39)(H,36,40)/b10-6+
• InChIKey: HWVLUYOONGFIHC-UXBLZVDNSA-N
• XLogP: 5.68
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate?

The IUPAC name of tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate (CID 170075669) is tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate is CNC(=O)/C=C/CCCC(=O)Nc1cccn(Cc2cc3cc(F)cc(CCC(F)(F)F)c3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate?

The InChIKey is HWVLUYOONGFIHC-UXBLZVDNSA-N. The full InChI is InChI=1S/C30H34F4N4O5/c1-29(2,3)43-28(42)38-22(17-20-16-21(31)15-19(26(20)38)12-13-30(32,33)34)18-37-14-8-9-23(27(37)41)36-25(40)11-7-5-6-10-24(39)35-4/h6,8-10,14-17H,5,7,11-13,18H2,1-4H3,(H,35,39)(H,36,40)/b10-6+.

What are the key properties of tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate?

tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate has a molecular weight of 606.62 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate is sourced from PubChem (CID 170075669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).