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

C33H34FN3O5 — CID 66821020

IUPACtert-butyl 7-[2-[1-[1-(4-fluorophenyl)-3-methoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)C=C(c1ccc(F)cc1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
InChIInChI=1S/C33H34FN3O5/c1-33(2,3)42-32(39)37-17-5-6-23-9-12-26(35-31(23)37)16-19-41-27-13-14-28-24(20-27)15-18-36(28)29(21-30(38)40-4)22-7-10-25(34)11-8-22/h7-15,18,20-21H,5-6,16-17,19H2,1-4H3
InChIKeyYIRSSEXVSKMJCQ-UHFFFAOYSA-N
MW571.65 g/mol
LogP6.55
Rot. Bonds7

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

tert-butyl 7-[2-[1-[1-(4-fluorophenyl)-3-methoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 66821020) has the molecular formula C33H34FN3O5 and a molecular weight of 571.65 g/mol. Its IUPAC name is tert-butyl 7-[2-[1-[1-(4-fluorophenyl)-3-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-[1-(4-fluorophenyl)-3-methoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID66821020
Molecular FormulaC33H34FN3O5
Molecular Weight571.65 g/mol
Exact Mass571.25
IUPAC Nametert-butyl 7-[2-[1-[1-(4-fluorophenyl)-3-methoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)C=C(c1ccc(F)cc1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
InChIInChI=1S/C33H34FN3O5/c1-33(2,3)42-32(39)37-17-5-6-23-9-12-26(35-31(23)37)16-19-41-27-13-14-28-24(20-27)15-18-36(28)29(21-30(38)40-4)22-7-10-25(34)11-8-22/h7-15,18,20-21H,5-6,16-17,19H2,1-4H3
InChIKeyYIRSSEXVSKMJCQ-UHFFFAOYSA-N
XLogP6.55
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 56.55
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-[1-(4-fluorophenyl)-3-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-[1-(4-fluorophenyl)-3-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-[1-(4-fluorophenyl)-3-methoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 66821020) is tert-butyl 7-[2-[1-[1-(4-fluorophenyl)-3-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-[1-(4-fluorophenyl)-3-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-[1-(4-fluorophenyl)-3-methoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COC(=O)C=C(c1ccc(F)cc1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21.
What is the InChIKey of tert-butyl 7-[2-[1-[1-(4-fluorophenyl)-3-methoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is YIRSSEXVSKMJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O5/c1-33(2,3)42-32(39)37-17-5-6-23-9-12-26(35-31(23)37)16-19-41-27-13-14-28-24(20-27)15-18-36(28)29(21-30(38)40-4)22-7-10-25(34)11-8-22/h7-15,18,20-21H,5-6,16-17,19H2,1-4H3.
What are the key properties of tert-butyl 7-[2-[1-[1-(4-fluorophenyl)-3-methoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[1-[1-(4-fluorophenyl)-3-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 6.55, 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-[1-(4-fluorophenyl)-3-methoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 66821020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).