[1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate

C31H22N2O3 — CID 59148525

IUPAC[1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate
SMILESCC#CC#CC#CC(=NOC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3)ccc1n2CC
InChIInChI=1S/C31H22N2O3/c1-4-6-7-8-12-15-28(32-36-22(3)34)24-16-18-29-26(20-24)27-21-25(17-19-30(27)33(29)5-2)31(35)23-13-10-9-11-14-23/h9-11,13-14,16-21H,5H2,1-3H3
InChIKeyGUOZUXVFPANKTB-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.34
Rot. Bonds5

About [1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate

[1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate (PubChem CID 59148525) has the molecular formula C31H22N2O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is [1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate.

Molecular Properties

Compound Name[1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate
PubChem CID59148525
Molecular FormulaC31H22N2O3
Molecular Weight470.53 g/mol
Exact Mass470.16
IUPAC Name[1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate
SMILESCC#CC#CC#CC(=NOC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3)ccc1n2CC
InChIInChI=1S/C31H22N2O3/c1-4-6-7-8-12-15-28(32-36-22(3)34)24-16-18-29-26(20-24)27-21-25(17-19-30(27)33(29)5-2)31(35)23-13-10-9-11-14-23/h9-11,13-14,16-21H,5H2,1-3H3
InChIKeyGUOZUXVFPANKTB-UHFFFAOYSA-N
XLogP5.34
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate?
The IUPAC name of [1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate (CID 59148525) is [1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate.
What is the SMILES notation for [1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate?
The canonical SMILES for [1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate is CC#CC#CC#CC(=NOC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3)ccc1n2CC.
What is the InChIKey of [1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate?
The InChIKey is GUOZUXVFPANKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O3/c1-4-6-7-8-12-15-28(32-36-22(3)34)24-16-18-29-26(20-24)27-21-25(17-19-30(27)33(29)5-2)31(35)23-13-10-9-11-14-23/h9-11,13-14,16-21H,5H2,1-3H3.
What are the key properties of [1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate?
[1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate has a molecular weight of 470.53 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate is sourced from PubChem (CID 59148525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).