tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate

C22H25NO3 — CID 58276758

IUPACtert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1Cc2ccc(-c3cccc(C(N)=O)c3)cc2C1
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-20(24)11-14-9-16-7-8-17(13-19(16)10-14)15-5-4-6-18(12-15)21(23)25/h4-8,12-14H,9-11H2,1-3H3,(H2,23,25)
InChIKeyWMGBWXHQTAWNEJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate

tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate (PubChem CID 58276758) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate
PubChem CID58276758
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1Cc2ccc(-c3cccc(C(N)=O)c3)cc2C1
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-20(24)11-14-9-16-7-8-17(13-19(16)10-14)15-5-4-6-18(12-15)21(23)25/h4-8,12-14H,9-11H2,1-3H3,(H2,23,25)
InChIKeyWMGBWXHQTAWNEJ-UHFFFAOYSA-N
XLogP3.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate?
The IUPAC name of tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate (CID 58276758) is tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate is CC(C)(C)OC(=O)CC1Cc2ccc(-c3cccc(C(N)=O)c3)cc2C1.
What is the InChIKey of tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate?
The InChIKey is WMGBWXHQTAWNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(2,3)26-20(24)11-14-9-16-7-8-17(13-19(16)10-14)15-5-4-6-18(12-15)21(23)25/h4-8,12-14H,9-11H2,1-3H3,(H2,23,25).
What are the key properties of tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate?
tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate has a molecular weight of 351.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate is sourced from PubChem (CID 58276758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).