8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C15H18N2O3 — CID 84642052

IUPAC8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1cc(C)cc2c3c([nH]c12)C(C)NC(C(=O)O)C3
InChIInChI=1S/C15H18N2O3/c1-7-4-9-10-6-11(15(18)19)16-8(2)13(10)17-14(9)12(5-7)20-3/h4-5,8,11,16-17H,6H2,1-3H3,(H,18,19)
InChIKeyIXKAXAUEJBVEDS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.14
Rot. Bonds2

About 8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 84642052) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID84642052
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1cc(C)cc2c3c([nH]c12)C(C)NC(C(=O)O)C3
InChIInChI=1S/C15H18N2O3/c1-7-4-9-10-6-11(15(18)19)16-8(2)13(10)17-14(9)12(5-7)20-3/h4-5,8,11,16-17H,6H2,1-3H3,(H,18,19)
InChIKeyIXKAXAUEJBVEDS-UHFFFAOYSA-N
XLogP2.14
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 84638099
8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 82495185
6-methoxy-4,8-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 84740794
2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 143655623
1-(7-methoxy-2,5-dimethyl-1H-indol-3-yl)ethanone
CID 82493293
1-(3-methoxy-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4539709
1-(4-methoxy-3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3405679
7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid
CID 84641803
1-(4-tert-butyl-2,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4273285
8-methoxy-2,6-dimethyl-1H-quinolin-4-one
CID 54773037
1-(2,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3844892
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 84642052) is 8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is COc1cc(C)cc2c3c([nH]c12)C(C)NC(C(=O)O)C3.
What is the InChIKey of 8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is IXKAXAUEJBVEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-7-4-9-10-6-11(15(18)19)16-8(2)13(10)17-14(9)12(5-7)20-3/h4-5,8,11,16-17H,6H2,1-3H3,(H,18,19).
What are the key properties of 8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 84642052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).