2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

C20H21N3O2 — CID 54580943

IUPAC2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCN1CCc2c(c3cc(C(=O)O)ccc3n2CCc2ccncc2)C1
InChIInChI=1S/C20H21N3O2/c1-22-10-7-19-17(13-22)16-12-15(20(24)25)2-3-18(16)23(19)11-6-14-4-8-21-9-5-14/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,24,25)
InChIKeyHJSAIEMTRYMFMF-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.97
Rot. Bonds4

About 2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 54580943) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID54580943
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCN1CCc2c(c3cc(C(=O)O)ccc3n2CCc2ccncc2)C1
InChIInChI=1S/C20H21N3O2/c1-22-10-7-19-17(13-22)16-12-15(20(24)25)2-3-18(16)23(19)11-6-14-4-8-21-9-5-14/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,24,25)
InChIKeyHJSAIEMTRYMFMF-UHFFFAOYSA-N
XLogP2.97
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (CID 54580943) is 2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is CN1CCc2c(c3cc(C(=O)O)ccc3n2CCc2ccncc2)C1.
What is the InChIKey of 2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is HJSAIEMTRYMFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-22-10-7-19-17(13-22)16-12-15(20(24)25)2-3-18(16)23(19)11-6-14-4-8-21-9-5-14/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,24,25).
What are the key properties of 2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 54580943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).