[1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate

C23H26N2O4 — CID 138662068

IUPAC[1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate
SMILESCCCC(=O)OC12Oc3cc(C(C)C)ccc3C1(NC)C(=O)c1c(N)cccc12
InChIInChI=1S/C23H26N2O4/c1-5-7-19(26)29-23-16-8-6-9-17(24)20(16)21(27)22(23,25-4)15-11-10-14(13(2)3)12-18(15)28-23/h6,8-13,25H,5,7,24H2,1-4H3
InChIKeyUUVZONCLFASHNL-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.59
Rot. Bonds5

About [1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate

[1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate (PubChem CID 138662068) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate.

Molecular Properties

Compound Name[1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate
PubChem CID138662068
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate
SMILESCCCC(=O)OC12Oc3cc(C(C)C)ccc3C1(NC)C(=O)c1c(N)cccc12
InChIInChI=1S/C23H26N2O4/c1-5-7-19(26)29-23-16-8-6-9-17(24)20(16)21(27)22(23,25-4)15-11-10-14(13(2)3)12-18(15)28-23/h6,8-13,25H,5,7,24H2,1-4H3
InChIKeyUUVZONCLFASHNL-UHFFFAOYSA-N
XLogP3.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate?
The IUPAC name of [1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate (CID 138662068) is [1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate.
What is the SMILES notation for [1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate?
The canonical SMILES for [1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate is CCCC(=O)OC12Oc3cc(C(C)C)ccc3C1(NC)C(=O)c1c(N)cccc12.
What is the InChIKey of [1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate?
The InChIKey is UUVZONCLFASHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-5-7-19(26)29-23-16-8-6-9-17(24)20(16)21(27)22(23,25-4)15-11-10-14(13(2)3)12-18(15)28-23/h6,8-13,25H,5,7,24H2,1-4H3.
What are the key properties of [1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate?
[1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate has a molecular weight of 394.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate is sourced from PubChem (CID 138662068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).