5-benzyl-3-phenylpyrano[4,3-b]indol-1-one

C24H17NO2 — CID 101451954

IUPAC5-benzyl-3-phenylpyrano[4,3-b]indol-1-one
SMILESO=c1oc(-c2ccccc2)cc2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C24H17NO2/c26-24-23-19-13-7-8-14-20(19)25(16-17-9-3-1-4-10-17)21(23)15-22(27-24)18-11-5-2-6-12-18/h1-15H,16H2
InChIKeyKXDXNFNBOJFXLK-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.46
Rot. Bonds3

About 5-benzyl-3-phenylpyrano[4,3-b]indol-1-one

5-benzyl-3-phenylpyrano[4,3-b]indol-1-one (PubChem CID 101451954) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-benzyl-3-phenylpyrano[4,3-b]indol-1-one.

Molecular Properties

Compound Name5-benzyl-3-phenylpyrano[4,3-b]indol-1-one
PubChem CID101451954
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Name5-benzyl-3-phenylpyrano[4,3-b]indol-1-one
SMILESO=c1oc(-c2ccccc2)cc2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C24H17NO2/c26-24-23-19-13-7-8-14-20(19)25(16-17-9-3-1-4-10-17)21(23)15-22(27-24)18-11-5-2-6-12-18/h1-15H,16H2
InChIKeyKXDXNFNBOJFXLK-UHFFFAOYSA-N
XLogP5.46
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-phenylpyrano[4,3-b]indol-1-one?
The IUPAC name of 5-benzyl-3-phenylpyrano[4,3-b]indol-1-one (CID 101451954) is 5-benzyl-3-phenylpyrano[4,3-b]indol-1-one.
What is the SMILES notation for 5-benzyl-3-phenylpyrano[4,3-b]indol-1-one?
The canonical SMILES for 5-benzyl-3-phenylpyrano[4,3-b]indol-1-one is O=c1oc(-c2ccccc2)cc2c1c1ccccc1n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-phenylpyrano[4,3-b]indol-1-one?
The InChIKey is KXDXNFNBOJFXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c26-24-23-19-13-7-8-14-20(19)25(16-17-9-3-1-4-10-17)21(23)15-22(27-24)18-11-5-2-6-12-18/h1-15H,16H2.
What are the key properties of 5-benzyl-3-phenylpyrano[4,3-b]indol-1-one?
5-benzyl-3-phenylpyrano[4,3-b]indol-1-one has a molecular weight of 351.41 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-phenylpyrano[4,3-b]indol-1-one is sourced from PubChem (CID 101451954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).