1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

C22H20N2O3 — CID 166631563

IUPAC1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccc(OC)cc3)c12
InChIInChI=1S/C22H20N2O3/c1-3-18-21-17(12-19(23-18)22(25)26)16-6-4-5-7-20(16)24(21)13-14-8-10-15(27-2)11-9-14/h4-12H,3,13H2,1-2H3,(H,25,26)
InChIKeyHXLBRZVEVMZPPJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.51
Rot. Bonds5

About 1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 166631563) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID166631563
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccc(OC)cc3)c12
InChIInChI=1S/C22H20N2O3/c1-3-18-21-17(12-19(23-18)22(25)26)16-6-4-5-7-20(16)24(21)13-14-8-10-15(27-2)11-9-14/h4-12H,3,13H2,1-2H3,(H,25,26)
InChIKeyHXLBRZVEVMZPPJ-UHFFFAOYSA-N
XLogP4.51
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (CID 166631563) is 1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is CCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccc(OC)cc3)c12.
What is the InChIKey of 1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is HXLBRZVEVMZPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-3-18-21-17(12-19(23-18)22(25)26)16-6-4-5-7-20(16)24(21)13-14-8-10-15(27-2)11-9-14/h4-12H,3,13H2,1-2H3,(H,25,26).
What are the key properties of 1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 166631563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).