1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone

C12H11N5O — CID 71596542

IUPAC1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone
SMILESCC(=O)c1cn(Cc2nn[nH]n2)c2ccccc12
InChIInChI=1S/C12H11N5O/c1-8(18)10-6-17(7-12-13-15-16-14-12)11-5-3-2-4-9(10)11/h2-6H,7H2,1H3,(H,13,14,15,16)
InChIKeyRGEGGVHSQHRYCH-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.41
Rot. Bonds3

About 1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone

1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone (PubChem CID 71596542) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone
PubChem CID71596542
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone
SMILESCC(=O)c1cn(Cc2nn[nH]n2)c2ccccc12
InChIInChI=1S/C12H11N5O/c1-8(18)10-6-17(7-12-13-15-16-14-12)11-5-3-2-4-9(10)11/h2-6H,7H2,1H3,(H,13,14,15,16)
InChIKeyRGEGGVHSQHRYCH-UHFFFAOYSA-N
XLogP1.41
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(1-benzyl-1H-indol-3-yl)propan-1-one
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1-(1-Methyl-1H-indol-3-yl)prop-2-en-1-one
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7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 24828567
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CID 24828568

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone?
The IUPAC name of 1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone (CID 71596542) is 1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone is CC(=O)c1cn(Cc2nn[nH]n2)c2ccccc12.
What is the InChIKey of 1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone?
The InChIKey is RGEGGVHSQHRYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-8(18)10-6-17(7-12-13-15-16-14-12)11-5-3-2-4-9(10)11/h2-6H,7H2,1H3,(H,13,14,15,16).
What are the key properties of 1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone?
1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone has a molecular weight of 241.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone is sourced from PubChem (CID 71596542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).