ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole

C23H27FN2O6 — CID 142088482

IUPACethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole
SMILESCC.Cn1c2ccccc2c2ccccc21.O=COCC(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C13H11N.C8H10FNO6.C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;9-2-6(12)5(1-8(14)15)10-7(13)3-16-4-11;1-2/h2-9H,1H3;4-5H,1-3H2,(H,10,13)(H,14,15);1-2H3
InChIKeyRQPOIDFEBKUSFP-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.02
Rot. Bonds8

About ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole

ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole (PubChem CID 142088482) has the molecular formula C23H27FN2O6 and a molecular weight of 446.48 g/mol. Its IUPAC name is ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole.

Molecular Properties

Compound Nameethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole
PubChem CID142088482
Molecular FormulaC23H27FN2O6
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Nameethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole
SMILESCC.Cn1c2ccccc2c2ccccc21.O=COCC(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C13H11N.C8H10FNO6.C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;9-2-6(12)5(1-8(14)15)10-7(13)3-16-4-11;1-2/h2-9H,1H3;4-5H,1-3H2,(H,10,13)(H,14,15);1-2H3
InChIKeyRQPOIDFEBKUSFP-UHFFFAOYSA-N
XLogP3.02
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole?
The IUPAC name of ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole (CID 142088482) is ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole.
What is the SMILES notation for ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole?
The canonical SMILES for ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole is CC.Cn1c2ccccc2c2ccccc21.O=COCC(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole?
The InChIKey is RQPOIDFEBKUSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N.C8H10FNO6.C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;9-2-6(12)5(1-8(14)15)10-7(13)3-16-4-11;1-2/h2-9H,1H3;4-5H,1-3H2,(H,10,13)(H,14,15);1-2H3.
What are the key properties of ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole?
ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole has a molecular weight of 446.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole is sourced from PubChem (CID 142088482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).