2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione

C32H28N2O4 — CID 54123236

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccncc3)C(=O)c3ccc(-c4cccnc4)cc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C32H28N2O4/c1-37-28-11-9-24(18-29(28)38-25-6-2-3-7-25)32(19-21-12-15-33-16-13-21)30(35)26-10-8-22(17-27(26)31(32)36)23-5-4-14-34-20-23/h4-5,8-18,20,25H,2-3,6-7,19H2,1H3
InChIKeyNPEKWTWLDPRUGW-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.03
Rot. Bonds7

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione

2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 54123236) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID54123236
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccncc3)C(=O)c3ccc(-c4cccnc4)cc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C32H28N2O4/c1-37-28-11-9-24(18-29(28)38-25-6-2-3-7-25)32(19-21-12-15-33-16-13-21)30(35)26-10-8-22(17-27(26)31(32)36)23-5-4-14-34-20-23/h4-5,8-18,20,25H,2-3,6-7,19H2,1H3
InChIKeyNPEKWTWLDPRUGW-UHFFFAOYSA-N
XLogP6.03
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 54123236) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione is COc1ccc(C2(Cc3ccncc3)C(=O)c3ccc(-c4cccnc4)cc3C2=O)cc1OC1CCCC1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is NPEKWTWLDPRUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-37-28-11-9-24(18-29(28)38-25-6-2-3-7-25)32(19-21-12-15-33-16-13-21)30(35)26-10-8-22(17-27(26)31(32)36)23-5-4-14-34-20-23/h4-5,8-18,20,25H,2-3,6-7,19H2,1H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 504.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-3-yl-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 54123236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).