[(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate

C26H21BrN2O4 — CID 89104919

IUPAC[(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(Br)cc3C)cc2c2c3c(ccc21)/C(=N/OC(C)=O)CO3
InChIInChI=1S/C26H21BrN2O4/c1-4-29-22-9-5-16(25(31)18-7-6-17(27)11-14(18)2)12-20(22)24-23(29)10-8-19-21(13-32-26(19)24)28-33-15(3)30/h5-12H,4,13H2,1-3H3/b28-21+
InChIKeyUEUFCLQOSCVNCD-SGWCAAJKSA-N
MW505.37 g/mol
LogP5.78
Rot. Bonds4

About [(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate

[(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate (PubChem CID 89104919) has the molecular formula C26H21BrN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is [(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate
PubChem CID89104919
Molecular FormulaC26H21BrN2O4
Molecular Weight505.37 g/mol
Exact Mass504.07
IUPAC Name[(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(Br)cc3C)cc2c2c3c(ccc21)/C(=N/OC(C)=O)CO3
InChIInChI=1S/C26H21BrN2O4/c1-4-29-22-9-5-16(25(31)18-7-6-17(27)11-14(18)2)12-20(22)24-23(29)10-8-19-21(13-32-26(19)24)28-33-15(3)30/h5-12H,4,13H2,1-3H3/b28-21+
InChIKeyUEUFCLQOSCVNCD-SGWCAAJKSA-N
XLogP5.78
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate?
The IUPAC name of [(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate (CID 89104919) is [(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate.
What is the SMILES notation for [(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate?
The canonical SMILES for [(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccc(Br)cc3C)cc2c2c3c(ccc21)/C(=N/OC(C)=O)CO3.
What is the InChIKey of [(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate?
The InChIKey is UEUFCLQOSCVNCD-SGWCAAJKSA-N. The full InChI is InChI=1S/C26H21BrN2O4/c1-4-29-22-9-5-16(25(31)18-7-6-17(27)11-14(18)2)12-20(22)24-23(29)10-8-19-21(13-32-26(19)24)28-33-15(3)30/h5-12H,4,13H2,1-3H3/b28-21+.
What are the key properties of [(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate?
[(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate has a molecular weight of 505.37 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate is sourced from PubChem (CID 89104919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).