ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate

C19H15NO2 — CID 123653568

IUPACethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate
SMILES[C-]#[N+]c1ccc2c(c1)C=C(C(=O)OCC)C2c1ccccc1
InChIInChI=1S/C19H15NO2/c1-3-22-19(21)17-12-14-11-15(20-2)9-10-16(14)18(17)13-7-5-4-6-8-13/h4-12,18H,3H2,1H3
InChIKeyOOANWNUCYXMNHY-UHFFFAOYSA-N
MW289.33 g/mol
LogP4.33
Rot. Bonds3

About ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate

ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate (PubChem CID 123653568) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate
PubChem CID123653568
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Nameethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate
SMILES[C-]#[N+]c1ccc2c(c1)C=C(C(=O)OCC)C2c1ccccc1
InChIInChI=1S/C19H15NO2/c1-3-22-19(21)17-12-14-11-15(20-2)9-10-16(14)18(17)13-7-5-4-6-8-13/h4-12,18H,3H2,1H3
InChIKeyOOANWNUCYXMNHY-UHFFFAOYSA-N
XLogP4.33
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate
CID 100962875
diethyl 1-(2-hydroxyethyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 16738818
ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate
CID 135007400
ethyl 3-(2-amino-4-isocyanoanilino)benzoate
CID 59419818
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one
CID 91358376
diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate
CID 135055362
ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate
CID 123494197
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
2,5-dimethyl-1-phenyl-1H-indene
CID 173186608

Frequently Asked Questions

What is the IUPAC name of ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate?
The IUPAC name of ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate (CID 123653568) is ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate is [C-]#[N+]c1ccc2c(c1)C=C(C(=O)OCC)C2c1ccccc1.
What is the InChIKey of ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate?
The InChIKey is OOANWNUCYXMNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2/c1-3-22-19(21)17-12-14-11-15(20-2)9-10-16(14)18(17)13-7-5-4-6-8-13/h4-12,18H,3H2,1H3.
What are the key properties of ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate?
ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate is sourced from PubChem (CID 123653568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).