2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid

C20H18N2O3 — CID 71753330

IUPAC2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H18N2O3/c23-19(11-13-5-1-2-6-14(13)20(24)25)22-10-9-16-15-7-3-4-8-17(15)21-18(16)12-22/h1-8,21H,9-12H2,(H,24,25)
InChIKeyPSYUFUHRVIGZST-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.99
Rot. Bonds3

About 2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid

2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid (PubChem CID 71753330) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
PubChem CID71753330
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H18N2O3/c23-19(11-13-5-1-2-6-14(13)20(24)25)22-10-9-16-15-7-3-4-8-17(15)21-18(16)12-22/h1-8,21H,9-12H2,(H,24,25)
InChIKeyPSYUFUHRVIGZST-UHFFFAOYSA-N
XLogP2.99
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone
CID 84580201
3,4-dihydro-1H-pyrrolo[3,4-b]indole-2-carboxylic acid
CID 175852377
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 141151589

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid (CID 71753330) is 2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid is O=C(O)c1ccccc1CC(=O)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid?
The InChIKey is PSYUFUHRVIGZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-19(11-13-5-1-2-6-14(13)20(24)25)22-10-9-16-15-7-3-4-8-17(15)21-18(16)12-22/h1-8,21H,9-12H2,(H,24,25).
What are the key properties of 2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid?
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 71753330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).