7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid

C29H26FN3O4 — CID 122688418

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c3ncc(C(=O)O)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H26FN3O4/c1-16-26(17(2)37-32-16)19-7-8-22-24(13-19)33(25-14-20(29(34)35)15-31-27(22)25)28(18-9-11-36-12-10-18)21-5-3-4-6-23(21)30/h3-8,13-15,18,28H,9-12H2,1-2H3,(H,34,35)
InChIKeyZDHRNZRFPLQFDI-UHFFFAOYSA-N
MW499.54 g/mol
LogP6.31
Rot. Bonds5

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid

7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid (PubChem CID 122688418) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid
PubChem CID122688418
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c3ncc(C(=O)O)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H26FN3O4/c1-16-26(17(2)37-32-16)19-7-8-22-24(13-19)33(25-14-20(29(34)35)15-31-27(22)25)28(18-9-11-36-12-10-18)21-5-3-4-6-23(21)30/h3-8,13-15,18,28H,9-12H2,1-2H3,(H,34,35)
InChIKeyZDHRNZRFPLQFDI-UHFFFAOYSA-N
XLogP6.31
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid (CID 122688418) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid is Cc1noc(C)c1-c1ccc2c3ncc(C(=O)O)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid?
The InChIKey is ZDHRNZRFPLQFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-16-26(17(2)37-32-16)19-7-8-22-24(13-19)33(25-14-20(29(34)35)15-31-27(22)25)28(18-9-11-36-12-10-18)21-5-3-4-6-23(21)30/h3-8,13-15,18,28H,9-12H2,1-2H3,(H,34,35).
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid is sourced from PubChem (CID 122688418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).