tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate

C24H22FNO3 — CID 134152280

IUPACtert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21
InChIInChI=1S/C24H22FNO3/c1-24(2,3)29-23(28)26-11-10-17-12-15(4-9-21(17)26)13-18-6-5-16-7-8-19(25)14-20(16)22(18)27/h4,7-14H,5-6H2,1-3H3/b18-13+
InChIKeyHGZBXVSCIKHKMK-QGOAFFKASA-N
MW391.44 g/mol
LogP5.78
Rot. Bonds1

About tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate

tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate (PubChem CID 134152280) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate
PubChem CID134152280
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Nametert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21
InChIInChI=1S/C24H22FNO3/c1-24(2,3)29-23(28)26-11-10-17-12-15(4-9-21(17)26)13-18-6-5-16-7-8-19(25)14-20(16)22(18)27/h4,7-14H,5-6H2,1-3H3/b18-13+
InChIKeyHGZBXVSCIKHKMK-QGOAFFKASA-N
XLogP5.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate (CID 134152280) is tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21.
What is the InChIKey of tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate?
The InChIKey is HGZBXVSCIKHKMK-QGOAFFKASA-N. The full InChI is InChI=1S/C24H22FNO3/c1-24(2,3)29-23(28)26-11-10-17-12-15(4-9-21(17)26)13-18-6-5-16-7-8-19(25)14-20(16)22(18)27/h4,7-14H,5-6H2,1-3H3/b18-13+.
What are the key properties of tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate?
tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate is sourced from PubChem (CID 134152280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).