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

C22H22N2O4 — CID 46906181

IUPAC2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1c1cccc(O)c1
InChIInChI=1S/C22H22N2O4/c1-2-6-19(26)24-18(22(27)28)12-16-15-9-3-4-10-17(15)23-20(16)21(24)13-7-5-8-14(25)11-13/h3-5,7-11,18,21,23,25H,2,6,12H2,1H3,(H,27,28)
InChIKeyUSZCECBAQAQMSU-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.60
Rot. Bonds4

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

2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 46906181) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID46906181
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1c1cccc(O)c1
InChIInChI=1S/C22H22N2O4/c1-2-6-19(26)24-18(22(27)28)12-16-15-9-3-4-10-17(15)23-20(16)21(24)13-7-5-8-14(25)11-13/h3-5,7-11,18,21,23,25H,2,6,12H2,1H3,(H,27,28)
InChIKeyUSZCECBAQAQMSU-UHFFFAOYSA-N
XLogP3.60
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.60
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 2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 46906181) is 2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CCCC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1c1cccc(O)c1.
What is the InChIKey of 2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is USZCECBAQAQMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-2-6-19(26)24-18(22(27)28)12-16-15-9-3-4-10-17(15)23-20(16)21(24)13-7-5-8-14(25)11-13/h3-5,7-11,18,21,23,25H,2,6,12H2,1H3,(H,27,28).
What are the key properties of 2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 46906181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).