[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene

C32H32N2O3 — CID 143868635

About [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene

[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene (PubChem CID 143868635) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene.

Molecular Properties

• Compound Name: [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene
• PubChem CID: 143868635
• Molecular Formula: C32H32N2O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.24
• IUPAC Name: [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene
• SMILES: C#CCC/C(=N\OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.C=CC
• InChI: InChI=1S/C29H26N2O3.C3H6/c1-5-7-12-26(30-34-20(4)32)21-13-15-27-24(17-21)25-18-22(14-16-28(25)31(27)6-2)29(33)23-11-9-8-10-19(23)3;1-3-2/h1,8-11,13-18H,6-7,12H2,2-4H3;3H,1H2,2H3/b30-26+
• InChIKey: JIROYYRLNWVWCN-REAKUJNMSA-N
• XLogP: 7.23
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]pent-4-ynylideneamino] acetate;prop-1-ene?

The IUPAC name of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene (CID 143868635) is [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene.

What is the SMILES notation for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene?

The canonical SMILES for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene is C#CCC/C(=N\OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.C=CC.

What is the InChIKey of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene?

The InChIKey is JIROYYRLNWVWCN-REAKUJNMSA-N. The full InChI is InChI=1S/C29H26N2O3.C3H6/c1-5-7-12-26(30-34-20(4)32)21-13-15-27-24(17-21)25-18-22(14-16-28(25)31(27)6-2)29(33)23-11-9-8-10-19(23)3;1-3-2/h1,8-11,13-18H,6-7,12H2,2-4H3;3H,1H2,2H3/b30-26+;.

What are the key properties of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene?

[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene has a molecular weight of 492.62 g/mol, XLogP of 7.23, 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]pent-4-ynylideneamino] acetate;prop-1-ene is sourced from PubChem (CID 143868635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).