methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate

C32H30N2O6 — CID 159135539

About methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate

methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate (PubChem CID 159135539) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
• PubChem CID: 159135539
• Molecular Formula: C32H30N2O6
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.21
• IUPAC Name: methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
• SMILES: CCn1c2ccc(C(=O)/C(CCC(=O)OC)=N/OC(C)=O)cc2c2cc(C(=O)C3Cc4ccccc4C3)ccc21
• InChI: InChI=1S/C32H30N2O6/c1-4-34-28-12-9-22(31(37)24-15-20-7-5-6-8-21(20)16-24)17-25(28)26-18-23(10-13-29(26)34)32(38)27(33-40-19(2)35)11-14-30(36)39-3/h5-10,12-13,17-18,24H,4,11,14-16H2,1-3H3/b33-27+
• InChIKey: WXROOQFTZBXLKY-MUGXBBEHSA-N
• XLogP: 5.47
• TPSA: 104.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?

The IUPAC name of methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate (CID 159135539) is methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate.

What is the SMILES notation for methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?

The canonical SMILES for methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate is CCn1c2ccc(C(=O)/C(CCC(=O)OC)=N/OC(C)=O)cc2c2cc(C(=O)C3Cc4ccccc4C3)ccc21.

What is the InChIKey of methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?

The InChIKey is WXROOQFTZBXLKY-MUGXBBEHSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-4-34-28-12-9-22(31(37)24-15-20-7-5-6-8-21(20)16-24)17-25(28)26-18-23(10-13-29(26)34)32(38)27(33-40-19(2)35)11-14-30(36)39-3/h5-10,12-13,17-18,24H,4,11,14-16H2,1-3H3/b33-27+.

What are the key properties of methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?

methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate has a molecular weight of 538.60 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate is sourced from PubChem (CID 159135539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).