N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide

C27H27N3O3 — CID 11633590

IUPACN-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide
SMILESCC(C)NC(=O)C1=C(c2ccccc2)c2cc(OCCc3ccccn3)ccc2/C1=[N+](/C)[O-]
InChIInChI=1S/C27H27N3O3/c1-18(2)29-27(31)25-24(19-9-5-4-6-10-19)23-17-21(12-13-22(23)26(25)30(3)32)33-16-14-20-11-7-8-15-28-20/h4-13,15,17-18H,14,16H2,1-3H3,(H,29,31)/b30-26+
InChIKeyQYOCNLIYXBSRQW-URGPHPNLSA-N
MW441.53 g/mol
LogP3.97
Rot. Bonds7

About N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide

N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide (PubChem CID 11633590) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide.

Molecular Properties

Compound NameN-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide
PubChem CID11633590
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide
SMILESCC(C)NC(=O)C1=C(c2ccccc2)c2cc(OCCc3ccccn3)ccc2/C1=[N+](/C)[O-]
InChIInChI=1S/C27H27N3O3/c1-18(2)29-27(31)25-24(19-9-5-4-6-10-19)23-17-21(12-13-22(23)26(25)30(3)32)33-16-14-20-11-7-8-15-28-20/h4-13,15,17-18H,14,16H2,1-3H3,(H,29,31)/b30-26+
InChIKeyQYOCNLIYXBSRQW-URGPHPNLSA-N
XLogP3.97
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium
CID 58941000
5-(2-morpholin-4-ylethoxy)-3-oxo-1-phenyl-N-propan-2-ylindene-2-carboxamide
CID 141124358
2-methoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
CID 11524635
2-amino-5-(2-pyridin-2-ylethoxy)benzoic acid
CID 60988228
(1R)-1-[3-(2-pyridin-2-ylethoxy)phenyl]ethanol
CID 78934011
(1R)-1-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]ethanol
CID 107720301
N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
CID 11684115
4-(2-pyridin-2-ylethoxy)phenol
CID 60892821
3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 175585850
4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
CID 55902885
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
3-fluoro-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 29006324

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide?
The IUPAC name of N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide (CID 11633590) is N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide.
What is the SMILES notation for N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide?
The canonical SMILES for N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide is CC(C)NC(=O)C1=C(c2ccccc2)c2cc(OCCc3ccccn3)ccc2/C1=[N+](/C)[O-].
What is the InChIKey of N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide?
The InChIKey is QYOCNLIYXBSRQW-URGPHPNLSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-18(2)29-27(31)25-24(19-9-5-4-6-10-19)23-17-21(12-13-22(23)26(25)30(3)32)33-16-14-20-11-7-8-15-28-20/h4-13,15,17-18H,14,16H2,1-3H3,(H,29,31)/b30-26+.
What are the key properties of N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide?
N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide has a molecular weight of 441.53 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide is sourced from PubChem (CID 11633590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).