[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate

C35H30N2O3 — CID 58122005

About [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate

[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate (PubChem CID 58122005) has the molecular formula C35H30N2O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate
• PubChem CID: 58122005
• Molecular Formula: C35H30N2O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.23
• IUPAC Name: [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCC#Cc3ccccc3)=N/OC(C)=O)ccc21
• InChI: InChI=1S/C35H30N2O3/c1-4-37-33-20-18-27(32(36-40-25(3)38)17-11-9-15-26-13-6-5-7-14-26)22-30(33)31-23-28(19-21-34(31)37)35(39)29-16-10-8-12-24(29)2/h5-8,10,12-14,16,18-23H,4,11,17H2,1-3H3/b36-32+
• InChIKey: JOIPMTKOHLJFRN-WIKZRCHHSA-N
• XLogP: 7.45
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate?

The IUPAC name of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate (CID 58122005) is [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCC#Cc3ccccc3)=N/OC(C)=O)ccc21.

What is the InChIKey of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate?

The InChIKey is JOIPMTKOHLJFRN-WIKZRCHHSA-N. The full InChI is InChI=1S/C35H30N2O3/c1-4-37-33-20-18-27(32(36-40-25(3)38)17-11-9-15-26-13-6-5-7-14-26)22-30(33)31-23-28(19-21-34(31)37)35(39)29-16-10-8-12-24(29)2/h5-8,10,12-14,16,18-23H,4,11,17H2,1-3H3/b36-32+.

What are the key properties of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate?

[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate has a molecular weight of 526.64 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate is sourced from PubChem (CID 58122005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).