[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

C21H21N5O3 — CID 8825640

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCc1ccc(-c2nnn(CC(=O)OCC(=O)Nc3ccc4c(c3)CCC4)n2)cc1
InChIInChI=1S/C21H21N5O3/c1-14-5-7-16(8-6-14)21-23-25-26(24-21)12-20(28)29-13-19(27)22-18-10-9-15-3-2-4-17(15)11-18/h5-11H,2-4,12-13H2,1H3,(H,22,27)
InChIKeyVFQJQAODEIOOJW-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.32
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (PubChem CID 8825640) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
PubChem CID8825640
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCc1ccc(-c2nnn(CC(=O)OCC(=O)Nc3ccc4c(c3)CCC4)n2)cc1
InChIInChI=1S/C21H21N5O3/c1-14-5-7-16(8-6-14)21-23-25-26(24-21)12-20(28)29-13-19(27)22-18-10-9-15-3-2-4-17(15)11-18/h5-11H,2-4,12-13H2,1H3,(H,22,27)
InChIKeyVFQJQAODEIOOJW-UHFFFAOYSA-N
XLogP2.32
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825534
N-(2,3-dihydro-1H-inden-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 1454628
N-(2,3-dihydro-1H-inden-5-yl)-2-(5-pyridin-4-yltetrazol-2-yl)acetamide
CID 651056
N-(2,3-dihydro-1H-inden-5-yl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7489486
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825634
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9112915
N-(2,3-dihydro-1H-inden-5-yl)-2-(5-pyridin-3-yltetrazol-2-yl)acetamide
CID 3213439
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825589
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 4804141
ethyl 4-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]benzoate
CID 1266768
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55426867

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (CID 8825640) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is Cc1ccc(-c2nnn(CC(=O)OCC(=O)Nc3ccc4c(c3)CCC4)n2)cc1.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The InChIKey is VFQJQAODEIOOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14-5-7-16(8-6-14)21-23-25-26(24-21)12-20(28)29-13-19(27)22-18-10-9-15-3-2-4-17(15)11-18/h5-11H,2-4,12-13H2,1H3,(H,22,27).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate has a molecular weight of 391.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 8825640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).