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

C34H36F3N3O5 — CID 66820970

IUPACtert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[3-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)CC(c1cccc(C(F)(F)F)c1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
InChIInChI=1S/C34H36F3N3O5/c1-33(2,3)45-32(42)40-16-6-8-22-10-11-26(38-31(22)40)15-18-44-27-12-13-28-24(20-27)14-17-39(28)29(21-30(41)43-4)23-7-5-9-25(19-23)34(35,36)37/h5,7,9-14,17,19-20,29H,6,8,15-16,18,21H2,1-4H3
InChIKeyGLDYAIZAUGZHSJ-UHFFFAOYSA-N
MW623.67 g/mol
LogP7.52
Rot. Bonds8

About tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[3-(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-[3-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 66820970) 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-[3-(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-[3-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID66820970
Molecular FormulaC34H36F3N3O5
Molecular Weight623.67 g/mol
Exact Mass623.26
IUPAC Nametert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[3-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)CC(c1cccc(C(F)(F)F)c1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
InChIInChI=1S/C34H36F3N3O5/c1-33(2,3)45-32(42)40-16-6-8-22-10-11-26(38-31(22)40)15-18-44-27-12-13-28-24(20-27)14-17-39(28)29(21-30(41)43-4)23-7-5-9-25(19-23)34(35,36)37/h5,7,9-14,17,19-20,29H,6,8,15-16,18,21H2,1-4H3
InChIKeyGLDYAIZAUGZHSJ-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-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 66820970) is tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COC(=O)CC(c1cccc(C(F)(F)F)c1)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-[3-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is GLDYAIZAUGZHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O5/c1-33(2,3)45-32(42)40-16-6-8-22-10-11-26(38-31(22)40)15-18-44-27-12-13-28-24(20-27)14-17-39(28)29(21-30(41)43-4)23-7-5-9-25(19-23)34(35,36)37/h5,7,9-14,17,19-20,29H,6,8,15-16,18,21H2,1-4H3.
What are the key properties of tert-butyl 7-[2-[1-[3-methoxy-3-oxo-1-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]propyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 66820970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).