pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride

C22H25ClN2O6 — CID 70537428

IUPACpyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride
SMILESC[C@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O)C(=O)OCc1cccnc1.Cl
InChIInChI=1S/C22H24N2O6.ClH/c1-14(10-15(2)21(26)29-13-16-6-5-9-23-12-16)20(25)24-18-8-4-3-7-17(18)11-19(24)30-22(27)28;/h3-9,12,14-15,19H,10-11,13H2,1-2H3,(H,27,28);1H/t14-,15-,19+;/m1./s1
InChIKeyJTXOAIWHOOFUKQ-GVPXHXAESA-N
MW448.90 g/mol
LogP3.82
Rot. Bonds7

About pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride

pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride (PubChem CID 70537428) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Namepyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride
PubChem CID70537428
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Namepyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride
SMILESC[C@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O)C(=O)OCc1cccnc1.Cl
InChIInChI=1S/C22H24N2O6.ClH/c1-14(10-15(2)21(26)29-13-16-6-5-9-23-12-16)20(25)24-18-8-4-3-7-17(18)11-19(24)30-22(27)28;/h3-9,12,14-15,19H,10-11,13H2,1-2H3,(H,27,28);1H/t14-,15-,19+;/m1./s1
InChIKeyJTXOAIWHOOFUKQ-GVPXHXAESA-N
XLogP3.82
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
CID 70054582
(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid
CID 70062617
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate
CID 70065644
(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
CID 70466272
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 108506767
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676
benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate
CID 92846824

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride?
The IUPAC name of pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride (CID 70537428) is pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride.
What is the SMILES notation for pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride?
The canonical SMILES for pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride is C[C@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O)C(=O)OCc1cccnc1.Cl.
What is the InChIKey of pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride?
The InChIKey is JTXOAIWHOOFUKQ-GVPXHXAESA-N. The full InChI is InChI=1S/C22H24N2O6.ClH/c1-14(10-15(2)21(26)29-13-16-6-5-9-23-12-16)20(25)24-18-8-4-3-7-17(18)11-19(24)30-22(27)28;/h3-9,12,14-15,19H,10-11,13H2,1-2H3,(H,27,28);1H/t14-,15-,19+;/m1./s1.
What are the key properties of pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride?
pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride has a molecular weight of 448.90 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 70537428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).