[4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate

C30H28N2O5 — CID 166731432

IUPAC[4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate
SMILESC=CCC/C(=N\OC)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(C)=O)cc3)ccc1n2CC
InChIInChI=1S/C30H28N2O5/c1-5-7-8-26(31-36-4)30(35)22-12-16-28-25(18-22)24-17-21(11-15-27(24)32(28)6-2)29(34)20-9-13-23(14-10-20)37-19(3)33/h5,9-18H,1,6-8H2,2-4H3/b31-26+
InChIKeyBZBGORZVIURIDY-GKPLWNPISA-N
MW496.56 g/mol
LogP6.12
Rot. Bonds10

About [4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate

[4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate (PubChem CID 166731432) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is [4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate
PubChem CID166731432
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name[4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate
SMILESC=CCC/C(=N\OC)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(C)=O)cc3)ccc1n2CC
InChIInChI=1S/C30H28N2O5/c1-5-7-8-26(31-36-4)30(35)22-12-16-28-25(18-22)24-17-21(11-15-27(24)32(28)6-2)29(34)20-9-13-23(14-10-20)37-19(3)33/h5,9-18H,1,6-8H2,2-4H3/b31-26+
InChIKeyBZBGORZVIURIDY-GKPLWNPISA-N
XLogP6.12
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[9-ethyl-6-[(2E)-2-methoxyiminopropanoyl]carbazole-3-carbonyl]phenyl] acetate
CID 156846403
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
[4-[6-[(2E)-2-acetyloxyiminopropanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846404
[6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
CID 167229657
[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate
CID 168727814
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
CID 156846309
[[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 76562867
[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate
CID 76562858
ethyl [4-(9-ethyl-6-methylcarbazole-3-carbonyl)phenyl] carbonate
CID 166731435
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one
CID 166731425
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-en-1-one
CID 167229658

Frequently Asked Questions

What is the IUPAC name of [4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate?
The IUPAC name of [4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate (CID 166731432) is [4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate is C=CCC/C(=N\OC)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(C)=O)cc3)ccc1n2CC.
What is the InChIKey of [4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate?
The InChIKey is BZBGORZVIURIDY-GKPLWNPISA-N. The full InChI is InChI=1S/C30H28N2O5/c1-5-7-8-26(31-36-4)30(35)22-12-16-28-25(18-22)24-17-21(11-15-27(24)32(28)6-2)29(34)20-9-13-23(14-10-20)37-19(3)33/h5,9-18H,1,6-8H2,2-4H3/b31-26+.
What are the key properties of [4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate?
[4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate has a molecular weight of 496.56 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate is sourced from PubChem (CID 166731432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).