[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C22H20N4O3 — CID 7908870

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H20N4O3/c1-15-23-24-25-26(15)20(12-16-6-3-2-4-7-16)22(28)29-14-21(27)19-11-10-17-8-5-9-18(17)13-19/h2-4,6-7,10-13H,5,8-9,14H2,1H3/b20-12-
InChIKeyJBSGOYRDKJXUQC-NDENLUEZSA-N
MW388.43 g/mol
LogP2.89
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 7908870) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID7908870
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H20N4O3/c1-15-23-24-25-26(15)20(12-16-6-3-2-4-7-16)22(28)29-14-21(27)19-11-10-17-8-5-9-18(17)13-19/h2-4,6-7,10-13H,5,8-9,14H2,1H3/b20-12-
InChIKeyJBSGOYRDKJXUQC-NDENLUEZSA-N
XLogP2.89
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 4600545
2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
[2-(2,5-difluorophenyl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572886
[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572990
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 42974913
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556978
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 18280616
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6520204
[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6223671
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908914
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572832
naphthalen-1-ylmethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908880

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 7908870) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is JBSGOYRDKJXUQC-NDENLUEZSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-15-23-24-25-26(15)20(12-16-6-3-2-4-7-16)22(28)29-14-21(27)19-11-10-17-8-5-9-18(17)13-19/h2-4,6-7,10-13H,5,8-9,14H2,1H3/b20-12-.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 388.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 7908870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).