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

C29H29NO5 — CID 10648088

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCCOc1ccc2c(c1)C(=O)C(Cc1ccncc1)(c1ccc(OC)c(OC3CCCC3)c1)C2=O
InChIInChI=1S/C29H29NO5/c1-3-34-22-9-10-23-24(17-22)28(32)29(27(23)31,18-19-12-14-30-15-13-19)20-8-11-25(33-2)26(16-20)35-21-6-4-5-7-21/h8-17,21H,3-7,18H2,1-2H3
InChIKeyNPKPWDGUSZJCEL-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.37
Rot. Bonds8

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

2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 10648088) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID10648088
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCCOc1ccc2c(c1)C(=O)C(Cc1ccncc1)(c1ccc(OC)c(OC3CCCC3)c1)C2=O
InChIInChI=1S/C29H29NO5/c1-3-34-22-9-10-23-24(17-22)28(32)29(27(23)31,18-19-12-14-30-15-13-19)20-8-11-25(33-2)26(16-20)35-21-6-4-5-7-21/h8-17,21H,3-7,18H2,1-2H3
InChIKeyNPKPWDGUSZJCEL-UHFFFAOYSA-N
XLogP5.37
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.37
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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Related Compounds

(2E)-5-Methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11b)
CID 122172776
2-[(1-Benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
CID 118557808
3-Methoxy-4-(pyridin-4-ylmethoxy)benzaldehyde
CID 759793
(2E)-2-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide
CID 137651178
ST51003480
CID 5336233
(e)-3-(3,4-Dimethoxyphenyl)-1-pyridin-3-yl-propenone
CID 5468167
2-(3-Cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 9850007
AS2QT83Y3Z
CID 10112210
1-Benzyl-4-(5,6-dimethoxy-1-oxoindan-2-YL)methylpyridinium bromide
CID 10204472
2-(3-Cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 10551233
2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)-3H-inden-1-one
CID 10625774
2-(3-Cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione
CID 10718103

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 10648088) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is CCOc1ccc2c(c1)C(=O)C(Cc1ccncc1)(c1ccc(OC)c(OC3CCCC3)c1)C2=O.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is NPKPWDGUSZJCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5/c1-3-34-22-9-10-23-24(17-22)28(32)29(27(23)31,18-19-12-14-30-15-13-19)20-8-11-25(33-2)26(16-20)35-21-6-4-5-7-21/h8-17,21H,3-7,18H2,1-2H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 471.55 g/mol, XLogP of 5.37, 8 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-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 10648088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).