1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid

C16H9FN2O2 — CID 123305866

IUPAC1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid
SMILES[C-]#[N+]c1cc(C(=O)O)c2ccn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C16H9FN2O2/c1-18-11-8-14(16(20)21)13-6-7-19(15(13)9-11)12-4-2-10(17)3-5-12/h2-9H,(H,20,21)
InChIKeyRTJNXSYCBIDMOA-UHFFFAOYSA-N
MW280.26 g/mol
LogP4.02
Rot. Bonds2

About 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid

1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid (PubChem CID 123305866) has the molecular formula C16H9FN2O2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid
PubChem CID123305866
Molecular FormulaC16H9FN2O2
Molecular Weight280.26 g/mol
Exact Mass280.06
IUPAC Name1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid
SMILES[C-]#[N+]c1cc(C(=O)O)c2ccn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C16H9FN2O2/c1-18-11-8-14(16(20)21)13-6-7-19(15(13)9-11)12-4-2-10(17)3-5-12/h2-9H,(H,20,21)
InChIKeyRTJNXSYCBIDMOA-UHFFFAOYSA-N
XLogP4.02
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 56689281
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1-(4-fluorophenyl)-2-phenylpyrrole-3-carboxylic acid
CID 77231600
1-(4-fluorophenyl)-2-oxopyridine-3-carboxylic acid
CID 21081527
5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid
CID 159373042
[1-(4-fluorophenyl)indol-5-yl]-phenylmethanone
CID 134096101
5-cyclopropyl-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 160606410
6-fluoro-3-(4-fluorophenyl)benzimidazole-5-carboxylic acid
CID 143868897
4-fluoro-1-(4-fluorophenyl)indole
CID 91138606
2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3613859
1-ethyl-6-fluoroindole-4-carboxylic acid
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1-(3-propoxyphenyl)indole-4-carboxylic acid
CID 178035433

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid (CID 123305866) is 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid is [C-]#[N+]c1cc(C(=O)O)c2ccn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid?
The InChIKey is RTJNXSYCBIDMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O2/c1-18-11-8-14(16(20)21)13-6-7-19(15(13)9-11)12-4-2-10(17)3-5-12/h2-9H,(H,20,21).
What are the key properties of 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid?
1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid has a molecular weight of 280.26 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid is sourced from PubChem (CID 123305866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).