[(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate

C28H20FN3O3 — CID 145437393

IUPAC[(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate
SMILESCC(=O)O/N=C(\C(=O)c1ccc(-n2c3ccccc3c3cc(N)ccc32)cc1)c1ccccc1F
InChIInChI=1S/C28H20FN3O3/c1-17(33)35-31-27(22-7-2-4-8-24(22)29)28(34)18-10-13-20(14-11-18)32-25-9-5-3-6-21(25)23-16-19(30)12-15-26(23)32/h2-16H,30H2,1H3/b31-27-
InChIKeyURGWBXAKNZSJLT-QVTSOHHYSA-N
MW465.48 g/mol
LogP5.66
Rot. Bonds5

About [(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate

[(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate (PubChem CID 145437393) has the molecular formula C28H20FN3O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is [(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate
PubChem CID145437393
Molecular FormulaC28H20FN3O3
Molecular Weight465.48 g/mol
Exact Mass465.15
IUPAC Name[(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate
SMILESCC(=O)O/N=C(\C(=O)c1ccc(-n2c3ccccc3c3cc(N)ccc32)cc1)c1ccccc1F
InChIInChI=1S/C28H20FN3O3/c1-17(33)35-31-27(22-7-2-4-8-24(22)29)28(34)18-10-13-20(14-11-18)32-25-9-5-3-6-21(25)23-16-19(30)12-15-26(23)32/h2-16H,30H2,1H3/b31-27-
InChIKeyURGWBXAKNZSJLT-QVTSOHHYSA-N
XLogP5.66
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate?
The IUPAC name of [(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate (CID 145437393) is [(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate is CC(=O)O/N=C(\C(=O)c1ccc(-n2c3ccccc3c3cc(N)ccc32)cc1)c1ccccc1F.
What is the InChIKey of [(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate?
The InChIKey is URGWBXAKNZSJLT-QVTSOHHYSA-N. The full InChI is InChI=1S/C28H20FN3O3/c1-17(33)35-31-27(22-7-2-4-8-24(22)29)28(34)18-10-13-20(14-11-18)32-25-9-5-3-6-21(25)23-16-19(30)12-15-26(23)32/h2-16H,30H2,1H3/b31-27-.
What are the key properties of [(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate?
[(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate has a molecular weight of 465.48 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-[4-(3-aminocarbazol-9-yl)phenyl]-1-(2-fluorophenyl)-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 145437393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).