ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate

C28H26N4O4 — CID 59406631

IUPACethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate
SMILESCCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(/N=C/c4ccncc4)cc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C28H26N4O4/c1-2-36-26(34)9-7-19-24(31-23-4-3-5-25(33)27(19)23)15-21-20-14-18(6-8-22(20)32-28(21)35)30-16-17-10-12-29-13-11-17/h6,8,10-16,31H,2-5,7,9H2,1H3,(H,32,35)/b21-15-,30-16+
InChIKeyCCTWJRDEJHHRHI-ZSAAZULKSA-N
MW482.54 g/mol
LogP4.67
Rot. Bonds7

About ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate

ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate (PubChem CID 59406631) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate
PubChem CID59406631
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Nameethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate
SMILESCCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(/N=C/c4ccncc4)cc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C28H26N4O4/c1-2-36-26(34)9-7-19-24(31-23-4-3-5-25(33)27(19)23)15-21-20-14-18(6-8-22(20)32-28(21)35)30-16-17-10-12-29-13-11-17/h6,8,10-16,31H,2-5,7,9H2,1H3,(H,32,35)/b21-15-,30-16+
InChIKeyCCTWJRDEJHHRHI-ZSAAZULKSA-N
XLogP4.67
TPSA113.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate?
The IUPAC name of ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate (CID 59406631) is ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate is CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(/N=C/c4ccncc4)cc32)[nH]c2c1C(=O)CCC2.
What is the InChIKey of ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate?
The InChIKey is CCTWJRDEJHHRHI-ZSAAZULKSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-2-36-26(34)9-7-19-24(31-23-4-3-5-25(33)27(19)23)15-21-20-14-18(6-8-22(20)32-28(21)35)30-16-17-10-12-29-13-11-17/h6,8,10-16,31H,2-5,7,9H2,1H3,(H,32,35)/b21-15-,30-16+.
What are the key properties of ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate?
ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate has a molecular weight of 482.54 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate is sourced from PubChem (CID 59406631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).