2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C21H21NO3 — CID 119108614

IUPAC2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(CC1(C(=O)O)Cc2ccccc2C1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H21NO3/c23-19(22-18-9-8-14-6-3-7-15(14)10-18)13-21(20(24)25)11-16-4-1-2-5-17(16)12-21/h1-2,4-5,8-10H,3,6-7,11-13H2,(H,22,23)(H,24,25)
InChIKeyBKAJYIVHRUIMHR-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.37
Rot. Bonds4

About 2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 119108614) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID119108614
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(CC1(C(=O)O)Cc2ccccc2C1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H21NO3/c23-19(22-18-9-8-14-6-3-7-15(14)10-18)13-21(20(24)25)11-16-4-1-2-5-17(16)12-21/h1-2,4-5,8-10H,3,6-7,11-13H2,(H,22,23)(H,24,25)
InChIKeyBKAJYIVHRUIMHR-UHFFFAOYSA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanamide
CID 4239191
2-[2-oxo-2-[4-(pyrrolidine-1-carbonyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108640
2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108646
2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119109730
N-(2,3-dihydro-1H-inden-5-yl)-2-sulfanylacetamide
CID 60650065
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethoxy]acetic acid
CID 650247
2-(benzhydrylamino)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 7516034
2-[2-(3-ethoxyanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108687
2-(2,6-dichlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 3380579
2-[1-(aminomethyl)cyclobutyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 81167866
N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis(phenylsulfanyl)propanamide
CID 123563159
N-(2,3-dihydro-1H-inden-5-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18135257

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 119108614) is 2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is O=C(CC1(C(=O)O)Cc2ccccc2C1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is BKAJYIVHRUIMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c23-19(22-18-9-8-14-6-3-7-15(14)10-18)13-21(20(24)25)11-16-4-1-2-5-17(16)12-21/h1-2,4-5,8-10H,3,6-7,11-13H2,(H,22,23)(H,24,25).
What are the key properties of 2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 119108614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).