trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

C21H18N2O3 — CID 135849103

IUPACtrans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C21H18N2O3/c1-12(18-19(24)14-9-5-6-10-15(14)20(18)25)22-23-21(26)17-11-16(17)13-7-3-2-4-8-13/h2-10,16-17,24H,11H2,1H3,(H,23,26)/b22-12+/t16-,17+/m0/s1
InChIKeyVTWFCAWCUSJMLP-JDDWRULVSA-N
MW346.39 g/mol
LogP3.45
Rot. Bonds4

About trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 135849103) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID135849103
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Nametrans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C21H18N2O3/c1-12(18-19(24)14-9-5-6-10-15(14)20(18)25)22-23-21(26)17-11-16(17)13-7-3-2-4-8-13/h2-10,16-17,24H,11H2,1H3,(H,23,26)/b22-12+/t16-,17+/m0/s1
InChIKeyVTWFCAWCUSJMLP-JDDWRULVSA-N
XLogP3.45
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
cis-(1R,2S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135907421
cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 136668784
2-phenyl-N-[1-(4-propan-2-ylphenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 4112006
trans-(1R,2R)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522727
cis-(1R,2S)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522725
trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73353905
trans-(1S,2S)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7296073
2-phenyl-N-[(Z)-1-thiophen-2-ylethylideneamino]cyclopropane-1-carboxamide
CID 6370476
N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6104863
trans-(1S,2S)-N-[(E)-1-cyclopropylethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7203116

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 135849103) is trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is VTWFCAWCUSJMLP-JDDWRULVSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-12(18-19(24)14-9-5-6-10-15(14)20(18)25)22-23-21(26)17-11-16(17)13-7-3-2-4-8-13/h2-10,16-17,24H,11H2,1H3,(H,23,26)/b22-12+/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(E)-1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 135849103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).