ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

C20H20N2O3 — CID 20774642

IUPACethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]c(/C=C2\C(=O)Nc3ccccc32)c2c1CCCC2
InChIInChI=1S/C20H20N2O3/c1-2-25-20(24)18-14-9-4-3-7-12(14)17(21-18)11-15-13-8-5-6-10-16(13)22-19(15)23/h5-6,8,10-11,21H,2-4,7,9H2,1H3,(H,22,23)/b15-11-
InChIKeyYTLKYUPUKNSMKI-PTNGSMBKSA-N
MW336.39 g/mol
LogP3.56
Rot. Bonds3

About ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (PubChem CID 20774642) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
PubChem CID20774642
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]c(/C=C2\C(=O)Nc3ccccc32)c2c1CCCC2
InChIInChI=1S/C20H20N2O3/c1-2-25-20(24)18-14-9-4-3-7-12(14)17(21-18)11-15-13-8-5-6-10-16(13)22-19(15)23/h5-6,8,10-11,21H,2-4,7,9H2,1H3,(H,22,23)/b15-11-
InChIKeyYTLKYUPUKNSMKI-PTNGSMBKSA-N
XLogP3.56
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (CID 20774642) is ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is CCOC(=O)c1[nH]c(/C=C2\C(=O)Nc3ccccc32)c2c1CCCC2.
What is the InChIKey of ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The InChIKey is YTLKYUPUKNSMKI-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-25-20(24)18-14-9-4-3-7-12(14)17(21-18)11-15-13-8-5-6-10-16(13)22-19(15)23/h5-6,8,10-11,21H,2-4,7,9H2,1H3,(H,22,23)/b15-11-.
What are the key properties of ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is sourced from PubChem (CID 20774642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).