1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid

C16H19N3O3 — CID 53206386

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(cnn2CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H19N3O3/c20-15(18-7-3-1-2-4-8-18)11-19-14-6-5-12(16(21)22)9-13(14)10-17-19/h5-6,9-10H,1-4,7-8,11H2,(H,21,22)
InChIKeyIPPGKACNADKNLM-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.14
Rot. Bonds3

About 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid

1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid (PubChem CID 53206386) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid
PubChem CID53206386
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(cnn2CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H19N3O3/c20-15(18-7-3-1-2-4-8-18)11-19-14-6-5-12(16(21)22)9-13(14)10-17-19/h5-6,9-10H,1-4,7-8,11H2,(H,21,22)
InChIKeyIPPGKACNADKNLM-UHFFFAOYSA-N
XLogP2.14
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-indazol-1-ylacetyl)piperidine-3-carboxylic acid
CID 102553180
2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 46665054
1-(oxetan-2-ylmethyl)indazole-5-carboxylic acid
CID 155191752
1-[(4-phenylphenyl)methyl]indazole-5-carboxylic acid
CID 169187967
1-(naphthalen-2-ylmethyl)indazole-5-carboxylic acid
CID 169188030
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
2-(5-ethoxycarbonylindazol-1-yl)acetic acid
CID 18388152
2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)pyridine-4-carboxylic acid
CID 82902984
2-(6-chloroindazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 126459256
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-indazol-1-ylethanone
CID 111562018
(2R,5S)-5-[1-(2-indazol-1-ylacetyl)piperidin-4-yl]oxolane-2-carboxylic acid
CID 154789058
2-(2-oxo-2-piperidin-1-ylethyl)-5-(propan-2-ylamino)pyridazin-3-one
CID 103219554

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid (CID 53206386) is 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid is O=C(O)c1ccc2c(cnn2CC(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid?
The InChIKey is IPPGKACNADKNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-15(18-7-3-1-2-4-8-18)11-19-14-6-5-12(16(21)22)9-13(14)10-17-19/h5-6,9-10H,1-4,7-8,11H2,(H,21,22).
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid?
1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-5-carboxylic acid is sourced from PubChem (CID 53206386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).