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

C30H31N3O5 — CID 46846547

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

ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (PubChem CID 46846547) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
• PubChem CID: 46846547
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
• SMILES: CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(NCc4ccc(OC)cc4)cc32)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C30H31N3O5/c1-3-38-28(35)14-12-21-26(32-25-5-4-6-27(34)29(21)25)16-23-22-15-19(9-13-24(22)33-30(23)36)31-17-18-7-10-20(37-2)11-8-18/h7-11,13,15-16,31-32H,3-6,12,14,17H2,1-2H3,(H,33,36)/b23-16-
• InChIKey: SBDYVLGTVDAWER-KQWNVCNZSA-N
• XLogP: 5.14
• TPSA: 109.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?

The IUPAC name of ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (CID 46846547) is ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?

The canonical SMILES for ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate is CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(NCc4ccc(OC)cc4)cc32)[nH]c2c1C(=O)CCC2.

What is the InChIKey of ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?

The InChIKey is SBDYVLGTVDAWER-KQWNVCNZSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-3-38-28(35)14-12-21-26(32-25-5-4-6-27(34)29(21)25)16-23-22-15-19(9-13-24(22)33-30(23)36)31-17-18-7-10-20(37-2)11-8-18/h7-11,13,15-16,31-32H,3-6,12,14,17H2,1-2H3,(H,33,36)/b23-16-.

What are the key properties of ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?

ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate has a molecular weight of 513.59 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate is sourced from PubChem (CID 46846547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).