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

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

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Related Compounds

Mmp13-IN-3
CID 45376872
4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid
CID 45377138
ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate
CID 45377703
4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 56850411
3-[(1-Acetylindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 141736374
US8785489, 4-[({[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 45376868
2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 57521297
(1-(2-fluoro-4-[(1H-indole-2-carbonyl)amino]benzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054497
(1-(4-[(1-Ethyl-5-fluoro-1H-indole-2-carbonyl)amino]-2-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054503
2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054505
2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054508

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).