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

C34H35Cl2N3O5 — CID 66821152

IUPACtert-butyl 7-[2-[1-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)/C=C(/c1cc(Cl)cc(Cl)c1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
InChIInChI=1S/C34H35Cl2N3O5/c1-5-42-31(40)21-30(24-17-25(35)20-26(36)18-24)38-15-12-23-19-28(10-11-29(23)38)43-16-13-27-9-8-22-7-6-14-39(32(22)37-27)33(41)44-34(2,3)4/h8-12,15,17-21H,5-7,13-14,16H2,1-4H3/b30-21-
InChIKeyNAMSOEQEJGCABH-OFWBYEQRSA-N
MW636.58 g/mol
LogP8.10
Rot. Bonds8

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

tert-butyl 7-[2-[1-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 66821152) has the molecular formula C34H35Cl2N3O5 and a molecular weight of 636.58 g/mol. Its IUPAC name is tert-butyl 7-[2-[1-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-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-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID66821152
Molecular FormulaC34H35Cl2N3O5
Molecular Weight636.58 g/mol
Exact Mass635.20
IUPAC Nametert-butyl 7-[2-[1-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)/C=C(/c1cc(Cl)cc(Cl)c1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21
InChIInChI=1S/C34H35Cl2N3O5/c1-5-42-31(40)21-30(24-17-25(35)20-26(36)18-24)38-15-12-23-19-28(10-11-29(23)38)43-16-13-27-9-8-22-7-6-14-39(32(22)37-27)33(41)44-34(2,3)4/h8-12,15,17-21H,5-7,13-14,16H2,1-4H3/b30-21-
InChIKeyNAMSOEQEJGCABH-OFWBYEQRSA-N
XLogP8.10
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.58
LogP ≤ 58.10
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-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-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-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-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-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 66821152) is tert-butyl 7-[2-[1-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-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-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-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-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)/C=C(/c1cc(Cl)cc(Cl)c1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21.
What is the InChIKey of tert-butyl 7-[2-[1-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is NAMSOEQEJGCABH-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H35Cl2N3O5/c1-5-42-31(40)21-30(24-17-25(35)20-26(36)18-24)38-15-12-23-19-28(10-11-29(23)38)43-16-13-27-9-8-22-7-6-14-39(32(22)37-27)33(41)44-34(2,3)4/h8-12,15,17-21H,5-7,13-14,16H2,1-4H3/b30-21-.
What are the key properties of tert-butyl 7-[2-[1-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[1-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 636.58 g/mol, XLogP of 8.10, 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-[(Z)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 66821152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).