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

C13H9NO4 — CID 12620584

IUPAC5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid
SMILESCn1c2ccccc2c2oc(C(=O)O)cc(=O)c21
InChIInChI=1S/C13H9NO4/c1-14-8-5-3-2-4-7(8)12-11(14)9(15)6-10(18-12)13(16)17/h2-6H,1H3,(H,16,17)
InChIKeyRNLKZNUNWYKYRF-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.98
Rot. Bonds1

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

5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid (PubChem CID 12620584) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid
PubChem CID12620584
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid
SMILESCn1c2ccccc2c2oc(C(=O)O)cc(=O)c21
InChIInChI=1S/C13H9NO4/c1-14-8-5-3-2-4-7(8)12-11(14)9(15)6-10(18-12)13(16)17/h2-6H,1H3,(H,16,17)
InChIKeyRNLKZNUNWYKYRF-UHFFFAOYSA-N
XLogP1.98
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The IUPAC name of 5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid (CID 12620584) is 5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid is Cn1c2ccccc2c2oc(C(=O)O)cc(=O)c21.
What is the InChIKey of 5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The InChIKey is RNLKZNUNWYKYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c1-14-8-5-3-2-4-7(8)12-11(14)9(15)6-10(18-12)13(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid is sourced from PubChem (CID 12620584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).