2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H21FN4O3 — CID 59054513

IUPAC2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccc(F)cc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H21FN4O3/c1-13-19(11-22(29)30)14(2)28(27-13)12-15-3-7-18(8-4-15)25-23(31)21-9-16-5-6-17(24)10-20(16)26-21/h3-10,26H,11-12H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyZNCJOUXHHGBJQU-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.05
Rot. Bonds6

About 2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 59054513) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID59054513
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccc(F)cc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H21FN4O3/c1-13-19(11-22(29)30)14(2)28(27-13)12-15-3-7-18(8-4-15)25-23(31)21-9-16-5-6-17(24)10-20(16)26-21/h3-10,26H,11-12H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyZNCJOUXHHGBJQU-UHFFFAOYSA-N
XLogP4.05
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 59054513) is 2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3cc4ccc(F)cc4[nH]3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is ZNCJOUXHHGBJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-13-19(11-22(29)30)14(2)28(27-13)12-15-3-7-18(8-4-15)25-23(31)21-9-16-5-6-17(24)10-20(16)26-21/h3-10,26H,11-12H2,1-2H3,(H,25,31)(H,29,30).
What are the key properties of 2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 420.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).