tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate

C24H26BrNO3 — CID 132603170

IUPACtert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@]2(C)C/C(=C/Oc3ccc(Br)cc3)[C@@]12C
InChIInChI=1S/C24H26BrNO3/c1-22(2,3)29-21(27)26-20-9-7-6-8-19(20)23(4)14-16(24(23,26)5)15-28-18-12-10-17(25)11-13-18/h6-13,15H,14H2,1-5H3/b16-15-/t23-,24-/m1/s1
InChIKeySINTXGDECXVBGU-GTJLSXOQSA-N
MW456.38 g/mol
LogP6.59
Rot. Bonds2

About tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate

tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate (PubChem CID 132603170) has the molecular formula C24H26BrNO3 and a molecular weight of 456.38 g/mol. Its IUPAC name is tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate
PubChem CID132603170
Molecular FormulaC24H26BrNO3
Molecular Weight456.38 g/mol
Exact Mass455.11
IUPAC Nametert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@]2(C)C/C(=C/Oc3ccc(Br)cc3)[C@@]12C
InChIInChI=1S/C24H26BrNO3/c1-22(2,3)29-21(27)26-20-9-7-6-8-19(20)23(4)14-16(24(23,26)5)15-28-18-12-10-17(25)11-13-18/h6-13,15H,14H2,1-5H3/b16-15-/t23-,24-/m1/s1
InChIKeySINTXGDECXVBGU-GTJLSXOQSA-N
XLogP6.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate?
The IUPAC name of tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate (CID 132603170) is tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate?
The canonical SMILES for tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2[C@@]2(C)C/C(=C/Oc3ccc(Br)cc3)[C@@]12C.
What is the InChIKey of tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate?
The InChIKey is SINTXGDECXVBGU-GTJLSXOQSA-N. The full InChI is InChI=1S/C24H26BrNO3/c1-22(2,3)29-21(27)26-20-9-7-6-8-19(20)23(4)14-16(24(23,26)5)15-28-18-12-10-17(25)11-13-18/h6-13,15H,14H2,1-5H3/b16-15-/t23-,24-/m1/s1.
What are the key properties of tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate?
tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate has a molecular weight of 456.38 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z,2aS,7bR)-2-[(4-bromophenoxy)methylidene]-2a,7b-dimethyl-1H-cyclobuta[b]indole-3-carboxylate is sourced from PubChem (CID 132603170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).