(E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid

C22H22N2O4 — CID 88880581

IUPAC(E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid
SMILESCCn1c2ccc(/C=C(\C)C(=O)O)cc2c2cc(/C(C)=N/OC(C)=O)ccc21
InChIInChI=1S/C22H22N2O4/c1-5-24-20-8-6-16(10-13(2)22(26)27)11-18(20)19-12-17(7-9-21(19)24)14(3)23-28-15(4)25/h6-12H,5H2,1-4H3,(H,26,27)/b13-10+,23-14+
InChIKeyNKVKTIPSSVMKBJ-ZQUUHJABSA-N
MW378.43 g/mol
LogP4.59
Rot. Bonds5

About (E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid

(E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid (PubChem CID 88880581) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid
PubChem CID88880581
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid
SMILESCCn1c2ccc(/C=C(\C)C(=O)O)cc2c2cc(/C(C)=N/OC(C)=O)ccc21
InChIInChI=1S/C22H22N2O4/c1-5-24-20-8-6-16(10-13(2)22(26)27)11-18(20)19-12-17(7-9-21(19)24)14(3)23-28-15(4)25/h6-12H,5H2,1-4H3,(H,26,27)/b13-10+,23-14+
InChIKeyNKVKTIPSSVMKBJ-ZQUUHJABSA-N
XLogP4.59
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

[(Z)-1-[6-(2,4-dimethylbenzoyl)-9-ethylcarbazol-3-yl]ethylideneamino] acetate
CID 91545614
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
[(E)-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]ethylideneamino] acetate
CID 89111826
[1-[9-ethyl-6-(1-oxothiophene-2-carbonyl)carbazol-3-yl]ethylideneamino] acetate
CID 176654228
[(E)-1-[9-ethyl-6-[(2-methylphenyl)methyl]carbazol-3-yl]ethylideneamino] acetate
CID 87235577
[(E)-1-[9-ethyl-6-[hydroxy-(2-methylphenyl)methyl]carbazol-3-yl]ethylideneamino] acetate
CID 134602918
[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]methylideneamino] acetate
CID 76569446
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
[4-[6-[(2E)-2-acetyloxyiminopropanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846404
1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083
[1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate
CID 59148525
[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate
CID 167244680

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid (CID 88880581) is (E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid is CCn1c2ccc(/C=C(\C)C(=O)O)cc2c2cc(/C(C)=N/OC(C)=O)ccc21.
What is the InChIKey of (E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid?
The InChIKey is NKVKTIPSSVMKBJ-ZQUUHJABSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-5-24-20-8-6-16(10-13(2)22(26)27)11-18(20)19-12-17(7-9-21(19)24)14(3)23-28-15(4)25/h6-12H,5H2,1-4H3,(H,26,27)/b13-10+,23-14+.
What are the key properties of (E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid?
(E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid has a molecular weight of 378.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-ethylcarbazol-3-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 88880581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).