3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C22H24BrN3O5 — CID 175352804

IUPAC3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)NC(C)C(=O)OC(C)C(C)n2ccc3cccc(Br)c32)c1O
InChIInChI=1S/C22H24BrN3O5/c1-12(25-21(28)18-20(27)17(30-4)8-10-24-18)22(29)31-14(3)13(2)26-11-9-15-6-5-7-16(23)19(15)26/h5-14,27H,1-4H3,(H,25,28)
InChIKeyJWEKPXVBTKSPPG-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.82
Rot. Bonds7

About 3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 175352804) has the molecular formula C22H24BrN3O5 and a molecular weight of 490.35 g/mol. Its IUPAC name is 3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID175352804
Molecular FormulaC22H24BrN3O5
Molecular Weight490.35 g/mol
Exact Mass489.09
IUPAC Name3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)NC(C)C(=O)OC(C)C(C)n2ccc3cccc(Br)c32)c1O
InChIInChI=1S/C22H24BrN3O5/c1-12(25-21(28)18-20(27)17(30-4)8-10-24-18)22(29)31-14(3)13(2)26-11-9-15-6-5-7-16(23)19(15)26/h5-14,27H,1-4H3,(H,25,28)
InChIKeyJWEKPXVBTKSPPG-UHFFFAOYSA-N
XLogP3.82
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(7-bromo-4-fluoroindol-1-yl)butan-2-yl (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138538544
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(2S)-1-(2-methylpropoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466267
3-thiophen-2-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138538773
3-pyridin-3-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 175020711
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
[(2S,3R)-3-(5-methylthiophen-2-yl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473129
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(2S,3S)-3-(4-fluoro-2,6-dimethylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472935
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473102
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of 3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 175352804) is 3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for 3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for 3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)NC(C)C(=O)OC(C)C(C)n2ccc3cccc(Br)c32)c1O.
What is the InChIKey of 3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is JWEKPXVBTKSPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O5/c1-12(25-21(28)18-20(27)17(30-4)8-10-24-18)22(29)31-14(3)13(2)26-11-9-15-6-5-7-16(23)19(15)26/h5-14,27H,1-4H3,(H,25,28).
What are the key properties of 3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 490.35 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromoindol-1-yl)butan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 175352804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).