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

C33H34FN3O5 — CID 66821021

IUPACtert-butyl 7-[2-[1-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCOc3ccc4c(ccn4C=CC(=O)OCc4ccc(F)cc4)c3)nc21
InChIInChI=1S/C33H34FN3O5/c1-33(2,3)42-32(39)37-17-4-5-24-8-11-27(35-31(24)37)16-20-40-28-12-13-29-25(21-28)14-18-36(29)19-15-30(38)41-22-23-6-9-26(34)10-7-23/h6-15,18-19,21H,4-5,16-17,20,22H2,1-3H3
InChIKeyJTMCPTAVAFYIHP-UHFFFAOYSA-N
MW571.65 g/mol
LogP6.70
Rot. Bonds8

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

tert-butyl 7-[2-[1-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 66821021) has the molecular formula C33H34FN3O5 and a molecular weight of 571.65 g/mol. Its IUPAC name is tert-butyl 7-[2-[1-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[1-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID66821021
Molecular FormulaC33H34FN3O5
Molecular Weight571.65 g/mol
Exact Mass571.25
IUPAC Nametert-butyl 7-[2-[1-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCOc3ccc4c(ccn4C=CC(=O)OCc4ccc(F)cc4)c3)nc21
InChIInChI=1S/C33H34FN3O5/c1-33(2,3)42-32(39)37-17-4-5-24-8-11-27(35-31(24)37)16-20-40-28-12-13-29-25(21-28)14-18-36(29)19-15-30(38)41-22-23-6-9-26(34)10-7-23/h6-15,18-19,21H,4-5,16-17,20,22H2,1-3H3
InChIKeyJTMCPTAVAFYIHP-UHFFFAOYSA-N
XLogP6.70
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[2-[1-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]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-[(4-fluorophenyl)methoxy]-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-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 66821021) is tert-butyl 7-[2-[1-[3-[(4-fluorophenyl)methoxy]-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-[3-[(4-fluorophenyl)methoxy]-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-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(CCOc3ccc4c(ccn4C=CC(=O)OCc4ccc(F)cc4)c3)nc21.
What is the InChIKey of tert-butyl 7-[2-[1-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is JTMCPTAVAFYIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O5/c1-33(2,3)42-32(39)37-17-4-5-24-8-11-27(35-31(24)37)16-20-40-28-12-13-29-25(21-28)14-18-36(29)19-15-30(38)41-22-23-6-9-26(34)10-7-23/h6-15,18-19,21H,4-5,16-17,20,22H2,1-3H3.
What are the key properties of tert-butyl 7-[2-[1-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[1-[3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 571.65 g/mol, XLogP of 6.70, 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-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 66821021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).