9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one

C22H21NO3 — CID 56679903

IUPAC9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one
SMILESCCCCn1c2ccc(OC)cc2c2cc(-c3ccccc3)oc(=O)c21
InChIInChI=1S/C22H21NO3/c1-3-4-12-23-19-11-10-16(25-2)13-17(19)18-14-20(26-22(24)21(18)23)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyXJWQGGAUDHBWNN-UHFFFAOYSA-N
MW347.41 g/mol
LogP5.22
Rot. Bonds5

About 9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one

9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one (PubChem CID 56679903) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one.

Molecular Properties

Compound Name9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one
PubChem CID56679903
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one
SMILESCCCCn1c2ccc(OC)cc2c2cc(-c3ccccc3)oc(=O)c21
InChIInChI=1S/C22H21NO3/c1-3-4-12-23-19-11-10-16(25-2)13-17(19)18-14-20(26-22(24)21(18)23)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyXJWQGGAUDHBWNN-UHFFFAOYSA-N
XLogP5.22
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one?
The IUPAC name of 9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one (CID 56679903) is 9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one.
What is the SMILES notation for 9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one?
The canonical SMILES for 9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one is CCCCn1c2ccc(OC)cc2c2cc(-c3ccccc3)oc(=O)c21.
What is the InChIKey of 9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one?
The InChIKey is XJWQGGAUDHBWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-4-12-23-19-11-10-16(25-2)13-17(19)18-14-20(26-22(24)21(18)23)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3.
What are the key properties of 9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one?
9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one has a molecular weight of 347.41 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-methoxy-3-phenylpyrano[3,4-b]indol-1-one is sourced from PubChem (CID 56679903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).