2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid

C17H20N2O3 — CID 90742631

IUPAC2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid
SMILESCCCCN1CCc2c(n(C(=O)C(=O)O)c3ccccc23)C1
InChIInChI=1S/C17H20N2O3/c1-2-3-9-18-10-8-13-12-6-4-5-7-14(12)19(15(13)11-18)16(20)17(21)22/h4-7H,2-3,8-11H2,1H3,(H,21,22)
InChIKeyPIUDQJWGOGWYNG-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.52
Rot. Bonds3

About 2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid

2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid (PubChem CID 90742631) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid
PubChem CID90742631
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid
SMILESCCCCN1CCc2c(n(C(=O)C(=O)O)c3ccccc23)C1
InChIInChI=1S/C17H20N2O3/c1-2-3-9-18-10-8-13-12-6-4-5-7-14(12)19(15(13)11-18)16(20)17(21)22/h4-7H,2-3,8-11H2,1H3,(H,21,22)
InChIKeyPIUDQJWGOGWYNG-UHFFFAOYSA-N
XLogP2.52
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
CID 506420
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141242882
1-(11-methyl-11,21-diazatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaen-21-yl)ethanone
CID 51041205
sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate
CID 140518361
1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one
CID 162720622
(4-hydroxyphenyl)-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)methanone
CID 6539922
9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946769
1-(9-pentylcarbazol-3-yl)-2-piperidin-1-ylethanone
CID 73348033

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid (CID 90742631) is 2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid is CCCCN1CCc2c(n(C(=O)C(=O)O)c3ccccc23)C1.
What is the InChIKey of 2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid?
The InChIKey is PIUDQJWGOGWYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-3-9-18-10-8-13-12-6-4-5-7-14(12)19(15(13)11-18)16(20)17(21)22/h4-7H,2-3,8-11H2,1H3,(H,21,22).
What are the key properties of 2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid?
2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid has a molecular weight of 300.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid is sourced from PubChem (CID 90742631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).