[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate

C35H43N3O6 — CID 175369821

IUPAC[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
SMILESCCCCCCC(=NOC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)C(CC3CCCCC3)=NOC(C)=O)ccc1n2CC
InChIInChI=1S/C35H43N3O6/c1-5-7-8-12-15-30(36-43-23(3)39)34(41)26-16-18-32-28(21-26)29-22-27(17-19-33(29)38(32)6-2)35(42)31(37-44-24(4)40)20-25-13-10-9-11-14-25/h16-19,21-22,25H,5-15,20H2,1-4H3
InChIKeyYPYFCFWYDTVDSE-UHFFFAOYSA-N
MW601.74 g/mol
LogP7.96
Rot. Bonds14

About [[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate

[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate (PubChem CID 175369821) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is [[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
PubChem CID175369821
Molecular FormulaC35H43N3O6
Molecular Weight601.74 g/mol
Exact Mass601.32
IUPAC Name[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
SMILESCCCCCCC(=NOC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)C(CC3CCCCC3)=NOC(C)=O)ccc1n2CC
InChIInChI=1S/C35H43N3O6/c1-5-7-8-12-15-30(36-43-23(3)39)34(41)26-16-18-32-28(21-26)29-22-27(17-19-33(29)38(32)6-2)35(42)31(37-44-24(4)40)20-25-13-10-9-11-14-25/h16-19,21-22,25H,5-15,20H2,1-4H3
InChIKeyYPYFCFWYDTVDSE-UHFFFAOYSA-N
XLogP7.96
TPSA116.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate
CID 146289937
[(E)-[1-[9-ethyl-6-(2-hydroxy-2-methylpropanoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463660
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
CID 172949964
[(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate
CID 130265962
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
CID 156846309
[(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 166731609
[(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate
CID 145376485
[(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463589
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
CID 159135539

Frequently Asked Questions

What is the IUPAC name of [[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?
The IUPAC name of [[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate (CID 175369821) is [[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate.
What is the SMILES notation for [[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?
The canonical SMILES for [[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate is CCCCCCC(=NOC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)C(CC3CCCCC3)=NOC(C)=O)ccc1n2CC.
What is the InChIKey of [[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?
The InChIKey is YPYFCFWYDTVDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-5-7-8-12-15-30(36-43-23(3)39)34(41)26-16-18-32-28(21-26)29-22-27(17-19-33(29)38(32)6-2)35(42)31(37-44-24(4)40)20-25-13-10-9-11-14-25/h16-19,21-22,25H,5-15,20H2,1-4H3.
What are the key properties of [[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate?
[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate has a molecular weight of 601.74 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate is sourced from PubChem (CID 175369821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).