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

C34H34F3N3O5 — CID 66821084

IUPACtert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)/C=C(\c1ccc(C(F)(F)F)cc1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
InChIInChI=1S/C34H34F3N3O5/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/h7-15,18,20-21H,5-6,16-17,19H2,1-4H3/b29-21+
InChIKeyMZGZEPOSYGGMBI-XHLNEMQHSA-N
MW621.66 g/mol
LogP7.43
Rot. Bonds7

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

tert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 66821084) has the molecular formula C34H34F3N3O5 and a molecular weight of 621.66 g/mol. Its IUPAC name is tert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID66821084
Molecular FormulaC34H34F3N3O5
Molecular Weight621.66 g/mol
Exact Mass621.25
IUPAC Nametert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)/C=C(\c1ccc(C(F)(F)F)cc1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
InChIInChI=1S/C34H34F3N3O5/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/h7-15,18,20-21H,5-6,16-17,19H2,1-4H3/b29-21+
InChIKeyMZGZEPOSYGGMBI-XHLNEMQHSA-N
XLogP7.43
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 66821084) is tert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-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-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COC(=O)/C=C(\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-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is MZGZEPOSYGGMBI-XHLNEMQHSA-N. The full InChI is InChI=1S/C34H34F3N3O5/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/h7-15,18,20-21H,5-6,16-17,19H2,1-4H3/b29-21+.
What are the key properties of tert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[1-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 621.66 g/mol, XLogP of 7.43, 7 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-[(E)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 66821084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).