[2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C18H13N5O3 — CID 2440397

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H13N5O3/c24-17(15-9-19-16-4-2-1-3-14(15)16)10-26-18(25)12-5-7-13(8-6-12)23-11-20-21-22-23/h1-9,11,19H,10H2
InChIKeySJGCWRALYNWWCB-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.18
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2440397) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2440397
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H13N5O3/c24-17(15-9-19-16-4-2-1-3-14(15)16)10-26-18(25)12-5-7-13(8-6-12)23-11-20-21-22-23/h1-9,11,19H,10H2
InChIKeySJGCWRALYNWWCB-UHFFFAOYSA-N
XLogP2.18
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2440397) is [2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is SJGCWRALYNWWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c24-17(15-9-19-16-4-2-1-3-14(15)16)10-26-18(25)12-5-7-13(8-6-12)23-11-20-21-22-23/h1-9,11,19H,10H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 347.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2440397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).