tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C34H35F2N3O5 — CID 66821099

About tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 66821099) has the molecular formula C34H35F2N3O5 and a molecular weight of 603.67 g/mol. Its IUPAC name is tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 66821099
• Molecular Formula: C34H35F2N3O5
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.25
• IUPAC Name: tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)/C=C(/c1cc(F)cc(F)c1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
• InChI: InChI=1S/C34H35F2N3O5/c1-5-42-31(40)21-30(24-17-25(35)20-26(36)18-24)38-15-12-23-19-28(10-11-29(23)38)43-16-13-27-9-8-22-7-6-14-39(32(22)37-27)33(41)44-34(2,3)4/h8-12,15,17-21H,5-7,13-14,16H2,1-4H3/b30-21-
• InChIKey: HGGALWZLYFSZGO-OFWBYEQRSA-N
• XLogP: 7.08
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 66821099) is tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)/C=C(/c1cc(F)cc(F)c1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21.

What is the InChIKey of tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is HGGALWZLYFSZGO-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H35F2N3O5/c1-5-42-31(40)21-30(24-17-25(35)20-26(36)18-24)38-15-12-23-19-28(10-11-29(23)38)43-16-13-27-9-8-22-7-6-14-39(32(22)37-27)33(41)44-34(2,3)4/h8-12,15,17-21H,5-7,13-14,16H2,1-4H3/b30-21-.

What are the key properties of tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 603.67 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[1-[(Z)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 66821099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).