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

C25H23N3O3 — CID 20597176

IUPACethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccncc4)c32)c2c1CCCC2
InChIInChI=1S/C25H23N3O3/c1-2-31-25(30)23-18-7-4-3-6-17(18)21(27-23)14-19-22-16(15-10-12-26-13-11-15)8-5-9-20(22)28-24(19)29/h5,8-14,27H,2-4,6-7H2,1H3,(H,28,29)/b19-14-
InChIKeyZMKZMQUTDHJSGM-RGEXLXHISA-N
MW413.48 g/mol
LogP4.62
Rot. Bonds4

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

ethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (PubChem CID 20597176) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
PubChem CID20597176
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Nameethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccncc4)c32)c2c1CCCC2
InChIInChI=1S/C25H23N3O3/c1-2-31-25(30)23-18-7-4-3-6-17(18)21(27-23)14-19-22-16(15-10-12-26-13-11-15)8-5-9-20(22)28-24(19)29/h5,8-14,27H,2-4,6-7H2,1H3,(H,28,29)/b19-14-
InChIKeyZMKZMQUTDHJSGM-RGEXLXHISA-N
XLogP4.62
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (CID 20597176) is ethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-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-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is CCOC(=O)c1[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccncc4)c32)c2c1CCCC2.
What is the InChIKey of ethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The InChIKey is ZMKZMQUTDHJSGM-RGEXLXHISA-N. The full InChI is InChI=1S/C25H23N3O3/c1-2-31-25(30)23-18-7-4-3-6-17(18)21(27-23)14-19-22-16(15-10-12-26-13-11-15)8-5-9-20(22)28-24(19)29/h5,8-14,27H,2-4,6-7H2,1H3,(H,28,29)/b19-14-.
What are the key properties of ethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
ethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is sourced from PubChem (CID 20597176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).