1,3,4,9-tetrahydropyrano[3,4-b]indole

C11H11NO — CID 18945528

IUPAC1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESc1ccc2c3c([nH]c2c1)COCC3
InChIInChI=1S/C11H11NO/c1-2-4-10-8(3-1)9-5-6-13-7-11(9)12-10/h1-4,12H,5-7H2
InChIKeyBJJRXQKRTYZXDU-UHFFFAOYSA-N
MW173.22 g/mol
LogP2.24
Rot. Bonds

About 1,3,4,9-tetrahydropyrano[3,4-b]indole

1,3,4,9-tetrahydropyrano[3,4-b]indole (PubChem CID 18945528) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 1,3,4,9-tetrahydropyrano[3,4-b]indole.

Molecular Properties

Compound Name1,3,4,9-tetrahydropyrano[3,4-b]indole
PubChem CID18945528
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESc1ccc2c3c([nH]c2c1)COCC3
InChIInChI=1S/C11H11NO/c1-2-4-10-8(3-1)9-5-6-13-7-11(9)12-10/h1-4,12H,5-7H2
InChIKeyBJJRXQKRTYZXDU-UHFFFAOYSA-N
XLogP2.24
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,9-tetrahydropyrano[3,4-b]indole?
The IUPAC name of 1,3,4,9-tetrahydropyrano[3,4-b]indole (CID 18945528) is 1,3,4,9-tetrahydropyrano[3,4-b]indole.
What is the SMILES notation for 1,3,4,9-tetrahydropyrano[3,4-b]indole?
The canonical SMILES for 1,3,4,9-tetrahydropyrano[3,4-b]indole is c1ccc2c3c([nH]c2c1)COCC3.
What is the InChIKey of 1,3,4,9-tetrahydropyrano[3,4-b]indole?
The InChIKey is BJJRXQKRTYZXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-2-4-10-8(3-1)9-5-6-13-7-11(9)12-10/h1-4,12H,5-7H2.
What are the key properties of 1,3,4,9-tetrahydropyrano[3,4-b]indole?
1,3,4,9-tetrahydropyrano[3,4-b]indole has a molecular weight of 173.22 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,9-tetrahydropyrano[3,4-b]indole is sourced from PubChem (CID 18945528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).