ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate

C22H22N2O4 — CID 70194810

IUPACethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)C(C)(C)c1[nH]c3cc(N)ccc3c1C2=O
InChIInChI=1S/C22H22N2O4/c1-4-27-18(25)11-28-13-6-8-14-16(10-13)22(2,3)21-19(20(14)26)15-7-5-12(23)9-17(15)24-21/h5-10,24H,4,11,23H2,1-3H3
InChIKeyGETMXPCGDLTQLN-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.56
Rot. Bonds4

About ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate

ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate (PubChem CID 70194810) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate
PubChem CID70194810
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Nameethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)C(C)(C)c1[nH]c3cc(N)ccc3c1C2=O
InChIInChI=1S/C22H22N2O4/c1-4-27-18(25)11-28-13-6-8-14-16(10-13)22(2,3)21-19(20(14)26)15-7-5-12(23)9-17(15)24-21/h5-10,24H,4,11,23H2,1-3H3
InChIKeyGETMXPCGDLTQLN-UHFFFAOYSA-N
XLogP3.56
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate (CID 70194810) is ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate is CCOC(=O)COc1ccc2c(c1)C(C)(C)c1[nH]c3cc(N)ccc3c1C2=O.
What is the InChIKey of ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate?
The InChIKey is GETMXPCGDLTQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-27-18(25)11-28-13-6-8-14-16(10-13)22(2,3)21-19(20(14)26)15-7-5-12(23)9-17(15)24-21/h5-10,24H,4,11,23H2,1-3H3.
What are the key properties of ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate?
ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate has a molecular weight of 378.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate is sourced from PubChem (CID 70194810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).