5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid

C14H11NO4 — CID 12628431

IUPAC5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c1oc(C(=O)O)cc(=O)c1n2C
InChIInChI=1S/C14H11NO4/c1-7-3-4-9-8(5-7)13-12(15(9)2)10(16)6-11(19-13)14(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyPSVKWPLBQFFGNI-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.29
Rot. Bonds1

About 5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid

5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid (PubChem CID 12628431) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid
PubChem CID12628431
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c1oc(C(=O)O)cc(=O)c1n2C
InChIInChI=1S/C14H11NO4/c1-7-3-4-9-8(5-7)13-12(15(9)2)10(16)6-11(19-13)14(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyPSVKWPLBQFFGNI-UHFFFAOYSA-N
XLogP2.29
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The IUPAC name of 5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid (CID 12628431) is 5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid.
What is the SMILES notation for 5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The canonical SMILES for 5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid is Cc1ccc2c(c1)c1oc(C(=O)O)cc(=O)c1n2C.
What is the InChIKey of 5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The InChIKey is PSVKWPLBQFFGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-7-3-4-9-8(5-7)13-12(15(9)2)10(16)6-11(19-13)14(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid is sourced from PubChem (CID 12628431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).