2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid

C16H15N3O3 — CID 136550652

IUPAC2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CN2CCc3c([nH]c4ccccc34)C2)n1
InChIInChI=1S/C16H15N3O3/c20-16(21)14-9-22-15(18-14)8-19-6-5-11-10-3-1-2-4-12(10)17-13(11)7-19/h1-4,9,17H,5-8H2,(H,20,21)
InChIKeyYHCACPZXRYRVPY-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.41
Rot. Bonds3

About 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid

2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid (PubChem CID 136550652) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
PubChem CID136550652
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CN2CCc3c([nH]c4ccccc34)C2)n1
InChIInChI=1S/C16H15N3O3/c20-16(21)14-9-22-15(18-14)8-19-6-5-11-10-3-1-2-4-12(10)17-13(11)7-19/h1-4,9,17H,5-8H2,(H,20,21)
InChIKeyYHCACPZXRYRVPY-UHFFFAOYSA-N
XLogP2.41
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 766064
N-methyl-N-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)acetamide
CID 130265518
2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 40514091
2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3867472
2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 26394249
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 25161253
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid (CID 136550652) is 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CN2CCc3c([nH]c4ccccc34)C2)n1.
What is the InChIKey of 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is YHCACPZXRYRVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-16(21)14-9-22-15(18-14)8-19-6-5-11-10-3-1-2-4-12(10)17-13(11)7-19/h1-4,9,17H,5-8H2,(H,20,21).
What are the key properties of 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid?
2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 136550652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).