7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid

C21H18FN3O2 — CID 144813193

IUPAC7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid
SMILESCCc1ccc(F)c2c(C(=O)O)cn(Cc3ccc(-c4cn[nH]c4)cc3)c12
InChIInChI=1S/C21H18FN3O2/c1-2-14-7-8-18(22)19-17(21(26)27)12-25(20(14)19)11-13-3-5-15(6-4-13)16-9-23-24-10-16/h3-10,12H,2,11H2,1H3,(H,23,24)(H,26,27)
InChIKeyBNEOECYFMBVFCW-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.48
Rot. Bonds5

About 7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid

7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid (PubChem CID 144813193) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid
PubChem CID144813193
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid
SMILESCCc1ccc(F)c2c(C(=O)O)cn(Cc3ccc(-c4cn[nH]c4)cc3)c12
InChIInChI=1S/C21H18FN3O2/c1-2-14-7-8-18(22)19-17(21(26)27)12-25(20(14)19)11-13-3-5-15(6-4-13)16-9-23-24-10-16/h3-10,12H,2,11H2,1H3,(H,23,24)(H,26,27)
InChIKeyBNEOECYFMBVFCW-UHFFFAOYSA-N
XLogP4.48
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid?
The IUPAC name of 7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid (CID 144813193) is 7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for 7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid?
The canonical SMILES for 7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid is CCc1ccc(F)c2c(C(=O)O)cn(Cc3ccc(-c4cn[nH]c4)cc3)c12.
What is the InChIKey of 7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid?
The InChIKey is BNEOECYFMBVFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-2-14-7-8-18(22)19-17(21(26)27)12-25(20(14)19)11-13-3-5-15(6-4-13)16-9-23-24-10-16/h3-10,12H,2,11H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid?
7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-fluoro-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]indole-3-carboxylic acid is sourced from PubChem (CID 144813193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).