2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one

C29H31NO6 — CID 138377454

IUPAC2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one
SMILESCC1CCCCN1CCOc1ccc(C2c3c(O)cc(O)cc3C(=O)C2c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C29H31NO6/c1-17-4-2-3-9-30(17)10-11-36-23-7-5-18(6-8-23)26-27(19-12-20(31)14-21(32)13-19)29(35)24-15-22(33)16-25(34)28(24)26/h5-8,12-17,26-27,31-34H,2-4,9-11H2,1H3
InChIKeyMUVKNGGINASXQA-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.87
Rot. Bonds6

About 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one

2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one (PubChem CID 138377454) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one
PubChem CID138377454
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one
SMILESCC1CCCCN1CCOc1ccc(C2c3c(O)cc(O)cc3C(=O)C2c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C29H31NO6/c1-17-4-2-3-9-30(17)10-11-36-23-7-5-18(6-8-23)26-27(19-12-20(31)14-21(32)13-19)29(35)24-15-22(33)16-25(34)28(24)26/h5-8,12-17,26-27,31-34H,2-4,9-11H2,1H3
InChIKeyMUVKNGGINASXQA-UHFFFAOYSA-N
XLogP4.87
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one (CID 138377454) is 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one is CC1CCCCN1CCOc1ccc(C2c3c(O)cc(O)cc3C(=O)C2c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one?
The InChIKey is MUVKNGGINASXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-17-4-2-3-9-30(17)10-11-36-23-7-5-18(6-8-23)26-27(19-12-20(31)14-21(32)13-19)29(35)24-15-22(33)16-25(34)28(24)26/h5-8,12-17,26-27,31-34H,2-4,9-11H2,1H3.
What are the key properties of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one?
2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one has a molecular weight of 489.57 g/mol, XLogP of 4.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 138377454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).