tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C34H36F3N3O5 — CID 66821105

IUPACtert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)CC(c1ccc(C(F)(F)F)cc1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
InChIInChI=1S/C34H36F3N3O5/c1-33(2,3)45-32(42)40-17-5-6-23-9-12-26(38-31(23)40)16-19-44-27-13-14-28-24(20-27)15-18-39(28)29(21-30(41)43-4)22-7-10-25(11-8-22)34(35,36)37/h7-15,18,20,29H,5-6,16-17,19,21H2,1-4H3
InChIKeyAMCXGPRQLCPUOR-UHFFFAOYSA-N
MW623.67 g/mol
LogP7.52
Rot. Bonds8

About tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 66821105) has the molecular formula C34H36F3N3O5 and a molecular weight of 623.67 g/mol. Its IUPAC name is tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID66821105
Molecular FormulaC34H36F3N3O5
Molecular Weight623.67 g/mol
Exact Mass623.26
IUPAC Nametert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)CC(c1ccc(C(F)(F)F)cc1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
InChIInChI=1S/C34H36F3N3O5/c1-33(2,3)45-32(42)40-17-5-6-23-9-12-26(38-31(23)40)16-19-44-27-13-14-28-24(20-27)15-18-39(28)29(21-30(41)43-4)22-7-10-25(11-8-22)34(35,36)37/h7-15,18,20,29H,5-6,16-17,19,21H2,1-4H3
InChIKeyAMCXGPRQLCPUOR-UHFFFAOYSA-N
XLogP7.52
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 66821105) is tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COC(=O)CC(c1ccc(C(F)(F)F)cc1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21.
What is the InChIKey of tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is AMCXGPRQLCPUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O5/c1-33(2,3)45-32(42)40-17-5-6-23-9-12-26(38-31(23)40)16-19-44-27-13-14-28-24(20-27)15-18-39(28)29(21-30(41)43-4)22-7-10-25(11-8-22)34(35,36)37/h7-15,18,20,29H,5-6,16-17,19,21H2,1-4H3.
What are the key properties of tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 623.67 g/mol, XLogP of 7.52, 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-[3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 66821105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).