4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid

C22H23BrFN3O5 — CID 175021509

IUPAC4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid
SMILESCOc1ccnc(C(=O)NC(C)(C(=O)O)C(C)C(C)n2ccc3c(Br)ccc(F)c32)c1O
InChIInChI=1S/C22H23BrFN3O5/c1-11(12(2)27-10-8-13-14(23)5-6-15(24)18(13)27)22(3,21(30)31)26-20(29)17-19(28)16(32-4)7-9-25-17/h5-12,28H,1-4H3,(H,26,29)(H,30,31)
InChIKeyPSCJFGYJMCYQER-UHFFFAOYSA-N
MW508.34 g/mol
LogP4.12
Rot. Bonds7

About 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid

4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid (PubChem CID 175021509) has the molecular formula C22H23BrFN3O5 and a molecular weight of 508.34 g/mol. Its IUPAC name is 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid.

Molecular Properties

Compound Name4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid
PubChem CID175021509
Molecular FormulaC22H23BrFN3O5
Molecular Weight508.34 g/mol
Exact Mass507.08
IUPAC Name4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid
SMILESCOc1ccnc(C(=O)NC(C)(C(=O)O)C(C)C(C)n2ccc3c(Br)ccc(F)c32)c1O
InChIInChI=1S/C22H23BrFN3O5/c1-11(12(2)27-10-8-13-14(23)5-6-15(24)18(13)27)22(3,21(30)31)26-20(29)17-19(28)16(32-4)7-9-25-17/h5-12,28H,1-4H3,(H,26,29)(H,30,31)
InChIKeyPSCJFGYJMCYQER-UHFFFAOYSA-N
XLogP4.12
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.34
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid with MolForge

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Related Compounds

4-(5-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid
CID 175023467
(2S)-4-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid
CID 172830689
3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138538544
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 175352804
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
(3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid
CID 170154925
3-hydroxy-4-methoxy-N-(1-oxopropan-2-yl)pyridine-2-carboxamide
CID 138538614
3-hydroxy-4-methoxy-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 142046009
N-[(2S)-1-[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 174041063
N-cyclobutyl-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 21088893
[3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138532845

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid?
The IUPAC name of 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid (CID 175021509) is 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid.
What is the SMILES notation for 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid?
The canonical SMILES for 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid is COc1ccnc(C(=O)NC(C)(C(=O)O)C(C)C(C)n2ccc3c(Br)ccc(F)c32)c1O.
What is the InChIKey of 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid?
The InChIKey is PSCJFGYJMCYQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O5/c1-11(12(2)27-10-8-13-14(23)5-6-15(24)18(13)27)22(3,21(30)31)26-20(29)17-19(28)16(32-4)7-9-25-17/h5-12,28H,1-4H3,(H,26,29)(H,30,31).
What are the key properties of 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid?
4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid has a molecular weight of 508.34 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-7-fluoroindol-1-yl)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,3-dimethylpentanoic acid is sourced from PubChem (CID 175021509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).