1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid

C16H22N2O2 — CID 134100656

IUPAC1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCC1(C)CC2Nc3ccc(C(=O)O)cc3C2C(C)(C)N1
InChIInChI=1S/C16H22N2O2/c1-15(2)8-12-13(16(3,4)18-15)10-7-9(14(19)20)5-6-11(10)17-12/h5-7,12-13,17-18H,8H2,1-4H3,(H,19,20)
InChIKeyDVIJYIDPIPYUNU-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.81
Rot. Bonds1

About 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid

1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 134100656) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID134100656
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCC1(C)CC2Nc3ccc(C(=O)O)cc3C2C(C)(C)N1
InChIInChI=1S/C16H22N2O2/c1-15(2)8-12-13(16(3,4)18-15)10-7-9(14(19)20)5-6-11(10)17-12/h5-7,12-13,17-18H,8H2,1-4H3,(H,19,20)
InChIKeyDVIJYIDPIPYUNU-UHFFFAOYSA-N
XLogP2.81
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid with MolForge

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Related Compounds

5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxylic acid
CID 15896268
3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
CID 115096230
3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid
CID 115098822
2,2-dimethyl-1,3-dihydroindole-5-carboxylic acid
CID 57324652
3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid
CID 84643395
6-(methylamino)-5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxamide
CID 72663440
(3aS,4S,9bR)-4-tert-butyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 46891348
4-acetyl-2,2-dimethyl-1,3-dihydroquinoxaline-6-carboxylic acid
CID 84633101
2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
CID 141227193
tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
CID 122415011
3-cyclopropyl-4-(methylamino)benzoic acid
CID 176970275
3-methyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 83980285

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid (CID 134100656) is 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid is CC1(C)CC2Nc3ccc(C(=O)O)cc3C2C(C)(C)N1.
What is the InChIKey of 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is DVIJYIDPIPYUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-15(2)8-12-13(16(3,4)18-15)10-7-9(14(19)20)5-6-11(10)17-12/h5-7,12-13,17-18H,8H2,1-4H3,(H,19,20).
What are the key properties of 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid?
1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.81, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 134100656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).