2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde

C24H18FNO5 — CID 174503413

IUPAC2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde
SMILESCc1cc(C(=O)O)c(F)c(C(=O)O)c1.O=Cc1cn(-c2ccccc2)c2ccccc12
InChIInChI=1S/C15H11NO.C9H7FO4/c17-11-12-10-16(13-6-2-1-3-7-13)15-9-5-4-8-14(12)15;1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h1-11H;2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyFYHBRGSKNXIFMA-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.97
Rot. Bonds4

About 2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde

2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde (PubChem CID 174503413) has the molecular formula C24H18FNO5 and a molecular weight of 419.41 g/mol. Its IUPAC name is 2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde.

Molecular Properties

Compound Name2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde
PubChem CID174503413
Molecular FormulaC24H18FNO5
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde
SMILESCc1cc(C(=O)O)c(F)c(C(=O)O)c1.O=Cc1cn(-c2ccccc2)c2ccccc12
InChIInChI=1S/C15H11NO.C9H7FO4/c17-11-12-10-16(13-6-2-1-3-7-13)15-9-5-4-8-14(12)15;1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h1-11H;2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyFYHBRGSKNXIFMA-UHFFFAOYSA-N
XLogP4.97
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde?
The IUPAC name of 2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde (CID 174503413) is 2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde.
What is the SMILES notation for 2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde?
The canonical SMILES for 2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde is Cc1cc(C(=O)O)c(F)c(C(=O)O)c1.O=Cc1cn(-c2ccccc2)c2ccccc12.
What is the InChIKey of 2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde?
The InChIKey is FYHBRGSKNXIFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO.C9H7FO4/c17-11-12-10-16(13-6-2-1-3-7-13)15-9-5-4-8-14(12)15;1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h1-11H;2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde?
2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde has a molecular weight of 419.41 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde is sourced from PubChem (CID 174503413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).