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

C29H27N3O4 — CID 118196322

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(=O)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H27N3O4/c1-17-26(18(2)36-31-17)22-15-25-27(30-16-22)23-9-8-21(29(33)34)14-24(23)32(25)28(19-6-4-3-5-7-19)20-10-12-35-13-11-20/h3-9,14-16,20,28H,10-13H2,1-2H3,(H,33,34)
InChIKeyGOAALOSYRDMSEY-UHFFFAOYSA-N
MW481.55 g/mol
LogP6.18
Rot. Bonds5

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

3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid (PubChem CID 118196322) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
PubChem CID118196322
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(=O)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H27N3O4/c1-17-26(18(2)36-31-17)22-15-25-27(30-16-22)23-9-8-21(29(33)34)14-24(23)32(25)28(19-6-4-3-5-7-19)20-10-12-35-13-11-20/h3-9,14-16,20,28H,10-13H2,1-2H3,(H,33,34)
InChIKeyGOAALOSYRDMSEY-UHFFFAOYSA-N
XLogP6.18
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid (CID 118196322) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid is Cc1noc(C)c1-c1cnc2c3ccc(C(=O)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
The InChIKey is GOAALOSYRDMSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-17-26(18(2)36-31-17)22-15-25-27(30-16-22)23-9-8-21(29(33)34)14-24(23)32(25)28(19-6-4-3-5-7-19)20-10-12-35-13-11-20/h3-9,14-16,20,28H,10-13H2,1-2H3,(H,33,34).
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid is sourced from PubChem (CID 118196322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).