methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate

C21H21NO5 — CID 56543054

IUPACmethyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)c1O
InChIInChI=1S/C21H21NO5/c1-27-21(26)16-6-3-7-17(20(16)25)22-19(24)11-10-18(23)15-9-8-13-4-2-5-14(13)12-15/h3,6-9,12,25H,2,4-5,10-11H2,1H3,(H,22,24)
InChIKeyLYRWWIDGLCOVCG-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.27
Rot. Bonds6

About methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate

methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate (PubChem CID 56543054) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
PubChem CID56543054
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)c1O
InChIInChI=1S/C21H21NO5/c1-27-21(26)16-6-3-7-17(20(16)25)22-19(24)11-10-18(23)15-9-8-13-4-2-5-14(13)12-15/h3,6-9,12,25H,2,4-5,10-11H2,1H3,(H,22,24)
InChIKeyLYRWWIDGLCOVCG-UHFFFAOYSA-N
XLogP3.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate
CID 9495176
methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate
CID 56576231
2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119353174
4-(2,3-dihydro-1H-inden-5-yl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-4-oxobutanamide
CID 55585146
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylaminomethyl)phenyl]-4-oxobutanamide;hydrochloride
CID 119439099
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-oxobutanamide
CID 60621736
N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55924559
N-(4-bromo-2-hydroxyphenyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 60513206
N-(2-methoxy-5-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9215408
N-[2-(ethylaminomethyl)phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 119440729
methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
CID 108745871
N-(6-methyl-2-pyridinyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 16573467

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate (CID 56543054) is methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)c1O.
What is the InChIKey of methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate?
The InChIKey is LYRWWIDGLCOVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-27-21(26)16-6-3-7-17(20(16)25)22-19(24)11-10-18(23)15-9-8-13-4-2-5-14(13)12-15/h3,6-9,12,25H,2,4-5,10-11H2,1H3,(H,22,24).
What are the key properties of methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate?
methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate has a molecular weight of 367.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 56543054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).