[(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate

C34H29N5O5 — CID 145264435

IUPAC[(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(/C)c1ccc(N(c2ccc(C(=O)c3ccccc3)cc2)c2ccc(/C(C)=N\OC(C)=O)c3[nH]ncc23)cc1
InChIInChI=1S/C34H29N5O5/c1-21(37-43-23(3)40)25-10-14-28(15-11-25)39(29-16-12-27(13-17-29)34(42)26-8-6-5-7-9-26)32-19-18-30(22(2)38-44-24(4)41)33-31(32)20-35-36-33/h5-20H,1-4H3,(H,35,36)/b37-21-,38-22-
InChIKeyPWYNDBDENTVZAL-HLQQZESDSA-N
MW587.64 g/mol
LogP6.84
Rot. Bonds9

About [(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate

[(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate (PubChem CID 145264435) has the molecular formula C34H29N5O5 and a molecular weight of 587.64 g/mol. Its IUPAC name is [(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate
PubChem CID145264435
Molecular FormulaC34H29N5O5
Molecular Weight587.64 g/mol
Exact Mass587.22
IUPAC Name[(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(/C)c1ccc(N(c2ccc(C(=O)c3ccccc3)cc2)c2ccc(/C(C)=N\OC(C)=O)c3[nH]ncc23)cc1
InChIInChI=1S/C34H29N5O5/c1-21(37-43-23(3)40)25-10-14-28(15-11-25)39(29-16-12-27(13-17-29)34(42)26-8-6-5-7-9-26)32-19-18-30(22(2)38-44-24(4)41)33-31(32)20-35-36-33/h5-20H,1-4H3,(H,35,36)/b37-21-,38-22-
InChIKeyPWYNDBDENTVZAL-HLQQZESDSA-N
XLogP6.84
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

[(E)-1-phenylethylideneamino] acetate
CID 5392489
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289415
[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 76742398
[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264488
[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264431
[(E)-1-[2-(N-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-3-hydroxyphenyl]anilino)-1-benzothiophen-6-yl]ethylideneamino] acetate
CID 145264461
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289416
[[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate
CID 76742406
[(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate
CID 172951591
(1-pyridin-4-ylethylideneamino) acetate
CID 585758
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
[4-(4-benzoyl-N-[10-(4-benzoyl-N-(4-benzoylphenyl)anilino)anthracen-9-yl]anilino)phenyl]-phenylmethanone
CID 20665503

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate?
The IUPAC name of [(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate (CID 145264435) is [(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate.
What is the SMILES notation for [(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate?
The canonical SMILES for [(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate is CC(=O)O/N=C(/C)c1ccc(N(c2ccc(C(=O)c3ccccc3)cc2)c2ccc(/C(C)=N\OC(C)=O)c3[nH]ncc23)cc1.
What is the InChIKey of [(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate?
The InChIKey is PWYNDBDENTVZAL-HLQQZESDSA-N. The full InChI is InChI=1S/C34H29N5O5/c1-21(37-43-23(3)40)25-10-14-28(15-11-25)39(29-16-12-27(13-17-29)34(42)26-8-6-5-7-9-26)32-19-18-30(22(2)38-44-24(4)41)33-31(32)20-35-36-33/h5-20H,1-4H3,(H,35,36)/b37-21-,38-22-.
What are the key properties of [(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate?
[(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate has a molecular weight of 587.64 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate is sourced from PubChem (CID 145264435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).