1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C21H20N2O4 — CID 46906180

IUPAC1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCCC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1c1cccc(O)c1
InChIInChI=1S/C21H20N2O4/c1-2-18(25)23-17(21(26)27)11-15-14-8-3-4-9-16(14)22-19(15)20(23)12-6-5-7-13(24)10-12/h3-10,17,20,22,24H,2,11H2,1H3,(H,26,27)
InChIKeyLOLFKKQHIFLOFL-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.21
Rot. Bonds3

About 1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 46906180) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID46906180
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCCC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1c1cccc(O)c1
InChIInChI=1S/C21H20N2O4/c1-2-18(25)23-17(21(26)27)11-15-14-8-3-4-9-16(14)22-19(15)20(23)12-6-5-7-13(24)10-12/h3-10,17,20,22,24H,2,11H2,1H3,(H,26,27)
InChIKeyLOLFKKQHIFLOFL-UHFFFAOYSA-N
XLogP3.21
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 46906180) is 1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CCC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1c1cccc(O)c1.
What is the InChIKey of 1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is LOLFKKQHIFLOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-18(25)23-17(21(26)27)11-15-14-8-3-4-9-16(14)22-19(15)20(23)12-6-5-7-13(24)10-12/h3-10,17,20,22,24H,2,11H2,1H3,(H,26,27).
What are the key properties of 1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 46906180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).