1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C18H17N3O2 — CID 4037578

IUPAC1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1cnccc1C1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C18H17N3O2/c1-10-9-19-7-6-11(10)16-17-13(8-15(21-16)18(22)23)12-4-2-3-5-14(12)20-17/h2-7,9,15-16,20-21H,8H2,1H3,(H,22,23)
InChIKeyNWDYBVHUFACYJE-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.56
Rot. Bonds2

About 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 4037578) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID4037578
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1cnccc1C1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C18H17N3O2/c1-10-9-19-7-6-11(10)16-17-13(8-15(21-16)18(22)23)12-4-2-3-5-14(12)20-17/h2-7,9,15-16,20-21H,8H2,1H3,(H,22,23)
InChIKeyNWDYBVHUFACYJE-UHFFFAOYSA-N
XLogP2.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 4037578) is 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is Cc1cnccc1C1NC(C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is NWDYBVHUFACYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-10-9-19-7-6-11(10)16-17-13(8-15(21-16)18(22)23)12-4-2-3-5-14(12)20-17/h2-7,9,15-16,20-21H,8H2,1H3,(H,22,23).
What are the key properties of 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 4037578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).