2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione

C27H25NO5 — CID 10718103

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione
SMILESCOc1ccc(C2(Cc3cc[n+]([O-])cc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C27H25NO5/c1-32-23-11-10-19(16-24(23)33-20-6-2-3-7-20)27(17-18-12-14-28(31)15-13-18)25(29)21-8-4-5-9-22(21)26(27)30/h4-5,8-16,20H,2-3,6-7,17H2,1H3
InChIKeySDTBOQRXNZAAKT-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.21
Rot. Bonds6

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione

2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione (PubChem CID 10718103) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione
PubChem CID10718103
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione
SMILESCOc1ccc(C2(Cc3cc[n+]([O-])cc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C27H25NO5/c1-32-23-11-10-19(16-24(23)33-20-6-2-3-7-20)27(17-18-12-14-28(31)15-13-18)25(29)21-8-4-5-9-22(21)26(27)30/h4-5,8-16,20H,2-3,6-7,17H2,1H3
InChIKeySDTBOQRXNZAAKT-UHFFFAOYSA-N
XLogP4.21
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione
CID 67637368
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid
CID 67628934
(2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 10768631
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(hydroxymethyl)cyclobutan-1-one
CID 23298807
[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]methanamine
CID 117488616
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one
CID 15392008
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbaldehyde
CID 10495633
bis[2-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]methanone
CID 67693091
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-methoxy-3H-isoindol-1-one
CID 57240400
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione (CID 10718103) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione is COc1ccc(C2(Cc3cc[n+]([O-])cc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione?
The InChIKey is SDTBOQRXNZAAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-32-23-11-10-19(16-24(23)33-20-6-2-3-7-20)27(17-18-12-14-28(31)15-13-18)25(29)21-8-4-5-9-22(21)26(27)30/h4-5,8-16,20H,2-3,6-7,17H2,1H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione?
2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione is sourced from PubChem (CID 10718103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).