[3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate

C17H14N2O3 — CID 70155051

IUPAC[3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)C(=O)C(=Cc1ccncc1)C2
InChIInChI=1S/C17H14N2O3/c1-18-17(21)22-14-3-2-12-9-13(16(20)15(12)10-14)8-11-4-6-19-7-5-11/h2-8,10H,9H2,1H3,(H,18,21)
InChIKeyBBAADFSRGNYJDV-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.62
Rot. Bonds2

About [3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate

[3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate (PubChem CID 70155051) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is [3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate.

Molecular Properties

Compound Name[3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate
PubChem CID70155051
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name[3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)C(=O)C(=Cc1ccncc1)C2
InChIInChI=1S/C17H14N2O3/c1-18-17(21)22-14-3-2-12-9-13(16(20)15(12)10-14)8-11-4-6-19-7-5-11/h2-8,10H,9H2,1H3,(H,18,21)
InChIKeyBBAADFSRGNYJDV-UHFFFAOYSA-N
XLogP2.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 11652068
(2E)-5-hydroxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 10105573
6-hydroxy-2-[(4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 174901660
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid
CID 87200671
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) N-methylcarbamate
CID 12643036
(2Z)-6-methoxy-2-[[4-(4-phenylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 134130901
N-[4-[(E)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]-2-[methyl(propyl)amino]acetamide
CID 166642387
(2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 70684009
(2Z)-5-methoxy-6-(2-piperidin-1-ylethoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 70696561
2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 54264295
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate?
The IUPAC name of [3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate (CID 70155051) is [3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate.
What is the SMILES notation for [3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate?
The canonical SMILES for [3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate is CNC(=O)Oc1ccc2c(c1)C(=O)C(=Cc1ccncc1)C2.
What is the InChIKey of [3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate?
The InChIKey is BBAADFSRGNYJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-18-17(21)22-14-3-2-12-9-13(16(20)15(12)10-14)8-11-4-6-19-7-5-11/h2-8,10H,9H2,1H3,(H,18,21).
What are the key properties of [3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate?
[3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate has a molecular weight of 294.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(pyridin-4-ylmethylidene)-1H-inden-5-yl] N-methylcarbamate is sourced from PubChem (CID 70155051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).