1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid

C20H16FN3O2 — CID 86727229

IUPAC1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)O)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C20H16FN3O2/c1-23-10-15(9-22-23)13-6-7-14(18(21)8-13)11-24-12-17(20(25)26)16-4-2-3-5-19(16)24/h2-10,12H,11H2,1H3,(H,25,26)
InChIKeyYDLBODGDAGABCN-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.93
Rot. Bonds4

About 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid

1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid (PubChem CID 86727229) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid
PubChem CID86727229
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)O)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C20H16FN3O2/c1-23-10-15(9-22-23)13-6-7-14(18(21)8-13)11-24-12-17(20(25)26)16-4-2-3-5-19(16)24/h2-10,12H,11H2,1H3,(H,25,26)
InChIKeyYDLBODGDAGABCN-UHFFFAOYSA-N
XLogP3.93
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid (CID 86727229) is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid is Cn1cc(-c2ccc(Cn3cc(C(=O)O)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid?
The InChIKey is YDLBODGDAGABCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-23-10-15(9-22-23)13-6-7-14(18(21)8-13)11-24-12-17(20(25)26)16-4-2-3-5-19(16)24/h2-10,12H,11H2,1H3,(H,25,26).
What are the key properties of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid?
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid has a molecular weight of 349.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid is sourced from PubChem (CID 86727229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).