2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

C19H22N2O3 — CID 75429277

IUPAC2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCCC1(C(=O)N2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)CCC1
InChIInChI=1S/C19H22N2O3/c1-2-19(7-3-8-19)18(24)21-9-6-16-14(11-21)13-10-12(17(22)23)4-5-15(13)20-16/h4-5,10,20H,2-3,6-9,11H2,1H3,(H,22,23)
InChIKeyGQEBJOPLLHORNE-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.33
Rot. Bonds3

About 2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 75429277) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
PubChem CID75429277
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCCC1(C(=O)N2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)CCC1
InChIInChI=1S/C19H22N2O3/c1-2-19(7-3-8-19)18(24)21-9-6-16-14(11-21)13-10-12(17(22)23)4-5-15(13)20-16/h4-5,10,20H,2-3,6-9,11H2,1H3,(H,22,23)
InChIKeyGQEBJOPLLHORNE-UHFFFAOYSA-N
XLogP3.33
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (CID 75429277) is 2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is CCC1(C(=O)N2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)CCC1.
What is the InChIKey of 2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is GQEBJOPLLHORNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-19(7-3-8-19)18(24)21-9-6-16-14(11-21)13-10-12(17(22)23)4-5-15(13)20-16/h4-5,10,20H,2-3,6-9,11H2,1H3,(H,22,23).
What are the key properties of 2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 75429277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).