2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid

C21H21NO4 — CID 119353174

IUPAC2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H21NO4/c23-19(17-9-8-14-5-3-6-15(14)12-17)10-11-20(24)22-18-7-2-1-4-16(18)13-21(25)26/h1-2,4,7-9,12H,3,5-6,10-11,13H2,(H,22,24)(H,25,26)
InChIKeyDURULADDUKQHJL-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.40
Rot. Bonds7

About 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid

2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid (PubChem CID 119353174) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid
PubChem CID119353174
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H21NO4/c23-19(17-9-8-14-5-3-6-15(14)12-17)10-11-20(24)22-18-7-2-1-4-16(18)13-21(25)26/h1-2,4,7-9,12H,3,5-6,10-11,13H2,(H,22,24)(H,25,26)
InChIKeyDURULADDUKQHJL-UHFFFAOYSA-N
XLogP3.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55924559
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylaminomethyl)phenyl]-4-oxobutanamide;hydrochloride
CID 119439099
N-[2-(ethylaminomethyl)phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 119440729
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
CID 56543054
N-(4-bromo-2-hydroxyphenyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 60513206
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-oxobutanamide
CID 60621736
N-(2,4-difluorophenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9165021
N-[(2R)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 154845793
N-[(2-methylphenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9104253
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-enylbutanamide
CID 78792080
N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108795653

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid (CID 119353174) is 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid is O=C(O)Cc1ccccc1NC(=O)CCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid?
The InChIKey is DURULADDUKQHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-19(17-9-8-14-5-3-6-15(14)12-17)10-11-20(24)22-18-7-2-1-4-16(18)13-21(25)26/h1-2,4,7-9,12H,3,5-6,10-11,13H2,(H,22,24)(H,25,26).
What are the key properties of 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid?
2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119353174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).