2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone

C21H21NO2 — CID 135019276

IUPAC2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone
SMILESCc1ccc2c(c1)c1c(n2C)COC[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C21H21NO2/c1-14-8-9-18-17(10-14)21-16(12-24-13-19(21)22(18)2)11-20(23)15-6-4-3-5-7-15/h3-10,16H,11-13H2,1-2H3/t16-/m0/s1
InChIKeyBIJPWJIFMNKKEH-INIZCTEOSA-N
MW319.40 g/mol
LogP4.37
Rot. Bonds3

About 2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone

2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone (PubChem CID 135019276) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone
PubChem CID135019276
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone
SMILESCc1ccc2c(c1)c1c(n2C)COC[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C21H21NO2/c1-14-8-9-18-17(10-14)21-16(12-24-13-19(21)22(18)2)11-20(23)15-6-4-3-5-7-15/h3-10,16H,11-13H2,1-2H3/t16-/m0/s1
InChIKeyBIJPWJIFMNKKEH-INIZCTEOSA-N
XLogP4.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone?
The IUPAC name of 2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone (CID 135019276) is 2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone is Cc1ccc2c(c1)c1c(n2C)COC[C@@H]1CC(=O)c1ccccc1.
What is the InChIKey of 2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone?
The InChIKey is BIJPWJIFMNKKEH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21NO2/c1-14-8-9-18-17(10-14)21-16(12-24-13-19(21)22(18)2)11-20(23)15-6-4-3-5-7-15/h3-10,16H,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone?
2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone has a molecular weight of 319.40 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6,9-dimethyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl]-1-phenylethanone is sourced from PubChem (CID 135019276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).