2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

C18H19N3O3 — CID 166268202

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCc1nc(CN2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)oc1C
InChIInChI=1S/C18H19N3O3/c1-10-11(2)24-17(19-10)9-21-6-5-16-14(8-21)13-7-12(18(22)23)3-4-15(13)20-16/h3-4,7,20H,5-6,8-9H2,1-2H3,(H,22,23)
InChIKeySBARKYLHGRVRED-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.03
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 166268202) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
PubChem CID166268202
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCc1nc(CN2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)oc1C
InChIInChI=1S/C18H19N3O3/c1-10-11(2)24-17(19-10)9-21-6-5-16-14(8-21)13-7-12(18(22)23)3-4-15(13)20-16/h3-4,7,20H,5-6,8-9H2,1-2H3,(H,22,23)
InChIKeySBARKYLHGRVRED-UHFFFAOYSA-N
XLogP3.03
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (CID 166268202) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is Cc1nc(CN2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is SBARKYLHGRVRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-10-11(2)24-17(19-10)9-21-6-5-16-14(8-21)13-7-12(18(22)23)3-4-15(13)20-16/h3-4,7,20H,5-6,8-9H2,1-2H3,(H,22,23).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 166268202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).