[9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate

C24H26N4O2 — CID 174730396

IUPAC[9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate
SMILESCCn1c2ccccc2c2c(NC)c(NC)c(OC(=O)c3ccccc3)c(NC)c21
InChIInChI=1S/C24H26N4O2/c1-5-28-17-14-10-9-13-16(17)18-19(25-2)20(26-3)23(21(27-4)22(18)28)30-24(29)15-11-7-6-8-12-15/h6-14,25-27H,5H2,1-4H3
InChIKeyFYYFZDUIYKKRJM-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.16
Rot. Bonds6

About [9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate

[9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate (PubChem CID 174730396) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate.

Molecular Properties

Compound Name[9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate
PubChem CID174730396
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name[9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate
SMILESCCn1c2ccccc2c2c(NC)c(NC)c(OC(=O)c3ccccc3)c(NC)c21
InChIInChI=1S/C24H26N4O2/c1-5-28-17-14-10-9-13-16(17)18-19(25-2)20(26-3)23(21(27-4)22(18)28)30-24(29)15-11-7-6-8-12-15/h6-14,25-27H,5H2,1-4H3
InChIKeyFYYFZDUIYKKRJM-UHFFFAOYSA-N
XLogP5.16
TPSA67.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate?
The IUPAC name of [9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate (CID 174730396) is [9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate.
What is the SMILES notation for [9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate?
The canonical SMILES for [9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate is CCn1c2ccccc2c2c(NC)c(NC)c(OC(=O)c3ccccc3)c(NC)c21.
What is the InChIKey of [9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate?
The InChIKey is FYYFZDUIYKKRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-5-28-17-14-10-9-13-16(17)18-19(25-2)20(26-3)23(21(27-4)22(18)28)30-24(29)15-11-7-6-8-12-15/h6-14,25-27H,5H2,1-4H3.
What are the key properties of [9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate?
[9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate has a molecular weight of 402.50 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate is sourced from PubChem (CID 174730396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).