[(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate

C23H24N2O2 — CID 135448442

IUPAC[(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)O/N=C2\CCCc3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C23H24N2O2/c1-23(2,3)16-13-11-15(12-14-16)22(26)27-25-20-10-6-9-19-21(20)17-7-4-5-8-18(17)24-19/h4-5,7-8,11-14,24H,6,9-10H2,1-3H3/b25-20+
InChIKeyKEUVEDUKNQBHEC-LKUDQCMESA-N
MW360.46 g/mol
LogP5.36
Rot. Bonds2

About [(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate

[(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate (PubChem CID 135448442) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate
PubChem CID135448442
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name[(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)O/N=C2\CCCc3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C23H24N2O2/c1-23(2,3)16-13-11-15(12-14-16)22(26)27-25-20-10-6-9-19-21(20)17-7-4-5-8-18(17)24-19/h4-5,7-8,11-14,24H,6,9-10H2,1-3H3/b25-20+
InChIKeyKEUVEDUKNQBHEC-LKUDQCMESA-N
XLogP5.36
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate?
The IUPAC name of [(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate (CID 135448442) is [(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate.
What is the SMILES notation for [(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate?
The canonical SMILES for [(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)O/N=C2\CCCc3[nH]c4ccccc4c32)cc1.
What is the InChIKey of [(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate?
The InChIKey is KEUVEDUKNQBHEC-LKUDQCMESA-N. The full InChI is InChI=1S/C23H24N2O2/c1-23(2,3)16-13-11-15(12-14-16)22(26)27-25-20-10-6-9-19-21(20)17-7-4-5-8-18(17)24-19/h4-5,7-8,11-14,24H,6,9-10H2,1-3H3/b25-20+.
What are the key properties of [(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate?
[(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate has a molecular weight of 360.46 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate is sourced from PubChem (CID 135448442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).