5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid

C16H18N2O3 — CID 71276481

IUPAC5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC1(C)CC(C)(C)c2c([nH]c3cnc(C(=O)O)cc23)C1=O
InChIInChI=1S/C16H18N2O3/c1-15(2)7-16(3,4)13(19)12-11(15)8-5-9(14(20)21)17-6-10(8)18-12/h5-6,18H,7H2,1-4H3,(H,20,21)
InChIKeyMDERLGUBHUVION-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.15
Rot. Bonds1

About 5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid

5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 71276481) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID71276481
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC1(C)CC(C)(C)c2c([nH]c3cnc(C(=O)O)cc23)C1=O
InChIInChI=1S/C16H18N2O3/c1-15(2)7-16(3,4)13(19)12-11(15)8-5-9(14(20)21)17-6-10(8)18-12/h5-6,18H,7H2,1-4H3,(H,20,21)
InChIKeyMDERLGUBHUVION-UHFFFAOYSA-N
XLogP3.15
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid (CID 71276481) is 5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid is CC1(C)CC(C)(C)c2c([nH]c3cnc(C(=O)O)cc23)C1=O.
What is the InChIKey of 5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is MDERLGUBHUVION-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-15(2)7-16(3,4)13(19)12-11(15)8-5-9(14(20)21)17-6-10(8)18-12/h5-6,18H,7H2,1-4H3,(H,20,21).
What are the key properties of 5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid?
5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 71276481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).