1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C19H20N3O7P — CID 15920043

About 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 15920043) has the molecular formula C19H20N3O7P and a molecular weight of 433.36 g/mol. Its IUPAC name is 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• PubChem CID: 15920043
• Molecular Formula: C19H20N3O7P
• Molecular Weight: 433.36 g/mol
• Exact Mass: 433.10
• IUPAC Name: 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES: Cc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c1O
• InChI: InChI=1S/C19H20N3O7P/c1-9-18(23)15(10(7-20-9)8-29-30(26,27)28)17-16-12(6-14(22-17)19(24)25)11-4-2-3-5-13(11)21-16/h2-5,7,14,17,21-23H,6,8H2,1H3,(H,24,25)(H2,26,27,28)
• InChIKey: PUTMFIUERKFLGL-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 165.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.36
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The IUPAC name of 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 15920043) is 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

What is the SMILES notation for 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The canonical SMILES for 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is Cc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c1O.

What is the InChIKey of 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The InChIKey is PUTMFIUERKFLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3O7P/c1-9-18(23)15(10(7-20-9)8-29-30(26,27)28)17-16-12(6-14(22-17)19(24)25)11-4-2-3-5-13(11)21-16/h2-5,7,14,17,21-23H,6,8H2,1H3,(H,24,25)(H2,26,27,28).

What are the key properties of 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 433.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 15920043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).