4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid

C28H23FN4O3 — CID 45377279

IUPAC4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)ccc1F
InChIInChI=1S/C28H23FN4O3/c1-16-11-19(7-9-22(16)29)24-13-21-12-20(8-10-23(21)31-24)26-14-25(32-33(26)2)27(34)30-15-17-3-5-18(6-4-17)28(35)36/h3-14,31H,15H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyCDVWURIEQQDWHD-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.31
Rot. Bonds6

About 4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid

4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 45377279) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID45377279
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Name4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)ccc1F
InChIInChI=1S/C28H23FN4O3/c1-16-11-19(7-9-22(16)29)24-13-21-12-20(8-10-23(21)31-24)26-14-25(32-33(26)2)27(34)30-15-17-3-5-18(6-4-17)28(35)36/h3-14,31H,15H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyCDVWURIEQQDWHD-UHFFFAOYSA-N
XLogP5.31
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 45377279) is 4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid is Cc1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)ccc1F.
What is the InChIKey of 4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CDVWURIEQQDWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3/c1-16-11-19(7-9-22(16)29)24-13-21-12-20(8-10-23(21)31-24)26-14-25(32-33(26)2)27(34)30-15-17-3-5-18(6-4-17)28(35)36/h3-14,31H,15H2,1-2H3,(H,30,34)(H,35,36).
What are the key properties of 4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 482.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[2-(4-fluoro-3-methylphenyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45377279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).