[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate

C28H29N3O6 — CID 118347566

About [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate

[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate (PubChem CID 118347566) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
• PubChem CID: 118347566
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
• SMILES: CCn1c2ccc(/C(=N\OC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C28H29N3O6/c1-6-30-26-11-7-20(14-24(26)25-15-21(31(33)34)8-12-27(25)30)28(29-37-19(4)32)23-10-9-22(13-17(23)2)36-18(3)16-35-5/h7-15,18H,6,16H2,1-5H3/b29-28+
• InChIKey: BXWJSZFPMIBKFS-ZQHSETAFSA-N
• XLogP: 5.76
• TPSA: 105.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?

The IUPAC name of [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate (CID 118347566) is [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate.

What is the SMILES notation for [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?

The canonical SMILES for [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate is CCn1c2ccc(/C(=N\OC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc([N+](=O)[O-])ccc21.

What is the InChIKey of [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?

The InChIKey is BXWJSZFPMIBKFS-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-6-30-26-11-7-20(14-24(26)25-15-21(31(33)34)8-12-27(25)30)28(29-37-19(4)32)23-10-9-22(13-17(23)2)36-18(3)16-35-5/h7-15,18H,6,16H2,1-5H3/b29-28+.

What are the key properties of [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?

[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate has a molecular weight of 503.56 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate is sourced from PubChem (CID 118347566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).