1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid

C12H13NO3 — CID 84684515

IUPAC1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC1CCOCC21
InChIInChI=1S/C12H13NO3/c14-12(15)7-1-2-8-9-6-16-4-3-10(9)13-11(8)5-7/h1-2,5,9-10,13H,3-4,6H2,(H,14,15)
InChIKeyVZHYJZNCVFTLRD-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.68
Rot. Bonds1

About 1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid

1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid (PubChem CID 84684515) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid
PubChem CID84684515
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC1CCOCC21
InChIInChI=1S/C12H13NO3/c14-12(15)7-1-2-8-9-6-16-4-3-10(9)13-11(8)5-7/h1-2,5,9-10,13H,3-4,6H2,(H,14,15)
InChIKeyVZHYJZNCVFTLRD-UHFFFAOYSA-N
XLogP1.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid?
The IUPAC name of 1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid (CID 84684515) is 1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid.
What is the SMILES notation for 1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid?
The canonical SMILES for 1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid is O=C(O)c1ccc2c(c1)NC1CCOCC21.
What is the InChIKey of 1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid?
The InChIKey is VZHYJZNCVFTLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(15)7-1-2-8-9-6-16-4-3-10(9)13-11(8)5-7/h1-2,5,9-10,13H,3-4,6H2,(H,14,15).
What are the key properties of 1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid?
1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid is sourced from PubChem (CID 84684515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).