[(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate

C30H35N3O6 — CID 143707919

About [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate

[(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate (PubChem CID 143707919) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate
• PubChem CID: 143707919
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate
• SMILES: C=c1/c(=C\C=C(/C)[N+](=O)[O-])n(CC)c2ccc(/C(=N/OC(C)=O)c3ccc(OC(C)C)cc3OC(C)C)cc12
• InChI: InChI=1S/C30H35N3O6/c1-9-32-27(14-10-20(6)33(35)36)21(7)26-16-23(11-15-28(26)32)30(31-39-22(8)34)25-13-12-24(37-18(2)3)17-29(25)38-19(4)5/h10-19H,7,9H2,1-6,8H3/b20-10+,27-14+,31-30-
• InChIKey: PXEGDPULCQSDBV-QESAUREISA-N
• XLogP: 4.92
• TPSA: 105.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.92
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 [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate?

The IUPAC name of [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate (CID 143707919) is [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate.

What is the SMILES notation for [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate?

The canonical SMILES for [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate is C=c1/c(=C\C=C(/C)[N+](=O)[O-])n(CC)c2ccc(/C(=N/OC(C)=O)c3ccc(OC(C)C)cc3OC(C)C)cc12.

What is the InChIKey of [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate?

The InChIKey is PXEGDPULCQSDBV-QESAUREISA-N. The full InChI is InChI=1S/C30H35N3O6/c1-9-32-27(14-10-20(6)33(35)36)21(7)26-16-23(11-15-28(26)32)30(31-39-22(8)34)25-13-12-24(37-18(2)3)17-29(25)38-19(4)5/h10-19H,7,9H2,1-6,8H3/b20-10+,27-14+,31-30-.

What are the key properties of [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate?

[(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate has a molecular weight of 533.63 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[[2,4-di(propan-2-yloxy)phenyl]-[(2E)-1-ethyl-3-methylidene-2-[(E)-3-nitrobut-2-enylidene]indol-5-yl]methylidene]amino] acetate is sourced from PubChem (CID 143707919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).