2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one

C32H37NO6 — CID 138377487

IUPAC2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc(C2C(=O)c3cc(OC)cc(OC)c3C2c2ccc(OCCN3CCCCC3)cc2)c1
InChIInChI=1S/C32H37NO6/c1-35-24-16-22(17-25(18-24)36-2)30-29(31-27(32(30)34)19-26(37-3)20-28(31)38-4)21-8-10-23(11-9-21)39-15-14-33-12-6-5-7-13-33/h8-11,16-20,29-30H,5-7,12-15H2,1-4H3
InChIKeyQCNXPONGNWQCKT-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.70
Rot. Bonds10

About 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one

2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one (PubChem CID 138377487) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one
PubChem CID138377487
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Name2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc(C2C(=O)c3cc(OC)cc(OC)c3C2c2ccc(OCCN3CCCCC3)cc2)c1
InChIInChI=1S/C32H37NO6/c1-35-24-16-22(17-25(18-24)36-2)30-29(31-27(32(30)34)19-26(37-3)20-28(31)38-4)21-8-10-23(11-9-21)39-15-14-33-12-6-5-7-13-33/h8-11,16-20,29-30H,5-7,12-15H2,1-4H3
InChIKeyQCNXPONGNWQCKT-UHFFFAOYSA-N
XLogP5.70
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one (CID 138377487) is 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one is COc1cc(OC)cc(C2C(=O)c3cc(OC)cc(OC)c3C2c2ccc(OCCN3CCCCC3)cc2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one?
The InChIKey is QCNXPONGNWQCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO6/c1-35-24-16-22(17-25(18-24)36-2)30-29(31-27(32(30)34)19-26(37-3)20-28(31)38-4)21-8-10-23(11-9-21)39-15-14-33-12-6-5-7-13-33/h8-11,16-20,29-30H,5-7,12-15H2,1-4H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one?
2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one has a molecular weight of 531.65 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 138377487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).