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

C13H8ClNO4 — CID 12628430

IUPAC8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid
SMILESCn1c2ccc(Cl)cc2c2oc(C(=O)O)cc(=O)c21
InChIInChI=1S/C13H8ClNO4/c1-15-8-3-2-6(14)4-7(8)12-11(15)9(16)5-10(19-12)13(17)18/h2-5H,1H3,(H,17,18)
InChIKeyLIEHLLVDWHGBNZ-UHFFFAOYSA-N
MW277.66 g/mol
LogP2.64
Rot. Bonds1

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

8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid (PubChem CID 12628430) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is 8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid
PubChem CID12628430
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid
SMILESCn1c2ccc(Cl)cc2c2oc(C(=O)O)cc(=O)c21
InChIInChI=1S/C13H8ClNO4/c1-15-8-3-2-6(14)4-7(8)12-11(15)9(16)5-10(19-12)13(17)18/h2-5H,1H3,(H,17,18)
InChIKeyLIEHLLVDWHGBNZ-UHFFFAOYSA-N
XLogP2.64
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The IUPAC name of 8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid (CID 12628430) is 8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid.
What is the SMILES notation for 8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The canonical SMILES for 8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid is Cn1c2ccc(Cl)cc2c2oc(C(=O)O)cc(=O)c21.
What is the InChIKey of 8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The InChIKey is LIEHLLVDWHGBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c1-15-8-3-2-6(14)4-7(8)12-11(15)9(16)5-10(19-12)13(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid has a molecular weight of 277.66 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid is sourced from PubChem (CID 12628430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).