[(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate

C34H29IN2O4S — CID 88578249

About [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate

[(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate (PubChem CID 88578249) has the molecular formula C34H29IN2O4S and a molecular weight of 688.59 g/mol. Its IUPAC name is [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate
• PubChem CID: 88578249
• Molecular Formula: C34H29IN2O4S
• Molecular Weight: 688.59 g/mol
• Exact Mass: 688.09
• IUPAC Name: [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)/C(CC(C)Sc3ccccc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3I)ccc21
• InChI: InChI=1S/C34H29IN2O4S/c1-4-37-31-16-14-23(33(39)26-12-8-9-13-29(26)35)19-27(31)28-20-24(15-17-32(28)37)34(40)30(36-41-22(3)38)18-21(2)42-25-10-6-5-7-11-25/h5-17,19-21H,4,18H2,1-3H3/b36-30+
• InChIKey: BZPMEDWMCGFSAN-FMIFUCRQSA-N
• XLogP: 8.32
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.59
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate (CID 88578249) is [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)/C(CC(C)Sc3ccccc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3I)ccc21.

What is the InChIKey of [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate?

The InChIKey is BZPMEDWMCGFSAN-FMIFUCRQSA-N. The full InChI is InChI=1S/C34H29IN2O4S/c1-4-37-31-16-14-23(33(39)26-12-8-9-13-29(26)35)19-27(31)28-20-24(15-17-32(28)37)34(40)30(36-41-22(3)38)18-21(2)42-25-10-6-5-7-11-25/h5-17,19-21H,4,18H2,1-3H3/b36-30+.

What are the key properties of [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate?

[(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate has a molecular weight of 688.59 g/mol, XLogP of 8.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate is sourced from PubChem (CID 88578249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).