methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate

C28H30N2O6 — CID 146289937

IUPACmethyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate
SMILESCCn1c2ccc(C(=O)C(=O)OC)cc2c2cc(C(=O)/C(CC3CCCCC3)=N/OC(C)=O)ccc21
InChIInChI=1S/C28H30N2O6/c1-4-30-24-12-10-19(26(32)23(29-36-17(2)31)14-18-8-6-5-7-9-18)15-21(24)22-16-20(11-13-25(22)30)27(33)28(34)35-3/h10-13,15-16,18H,4-9,14H2,1-3H3/b29-23+
InChIKeyXHYIBADRQHQSJB-BYNJWEBRSA-N
MW490.56 g/mol
LogP5.24
Rot. Bonds8

About methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate

methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate (PubChem CID 146289937) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate
PubChem CID146289937
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Namemethyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate
SMILESCCn1c2ccc(C(=O)C(=O)OC)cc2c2cc(C(=O)/C(CC3CCCCC3)=N/OC(C)=O)ccc21
InChIInChI=1S/C28H30N2O6/c1-4-30-24-12-10-19(26(32)23(29-36-17(2)31)14-18-8-6-5-7-9-18)15-21(24)22-16-20(11-13-25(22)30)27(33)28(34)35-3/h10-13,15-16,18H,4-9,14H2,1-3H3/b29-23+
InChIKeyXHYIBADRQHQSJB-BYNJWEBRSA-N
XLogP5.24
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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'}

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Related Compounds

[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 175369821
methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
CID 172949964
[(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate
CID 145376485
[(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate
CID 130265962
methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
CID 159135539
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
[(E)-[1-[9-ethyl-6-(2-hydroxy-2-methylpropanoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463660
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate
CID 123139814
[4-[6-[(2E)-2-acetyloxyiminopropanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846404
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate (CID 146289937) is methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate is CCn1c2ccc(C(=O)C(=O)OC)cc2c2cc(C(=O)/C(CC3CCCCC3)=N/OC(C)=O)ccc21.
What is the InChIKey of methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate?
The InChIKey is XHYIBADRQHQSJB-BYNJWEBRSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-4-30-24-12-10-19(26(32)23(29-36-17(2)31)14-18-8-6-5-7-9-18)15-21(24)22-16-20(11-13-25(22)30)27(33)28(34)35-3/h10-13,15-16,18H,4-9,14H2,1-3H3/b29-23+.
What are the key properties of methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate?
methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate has a molecular weight of 490.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate is sourced from PubChem (CID 146289937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).