2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid

C24H23NO7 — CID 151522171

IUPAC2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid
SMILESCC(=O)Nc1cccc2c1C(=O)C1(CC(=O)O)c3ccc(C(C)C)cc3OC21CC(=O)O
InChIInChI=1S/C24H23NO7/c1-12(2)14-7-8-15-18(9-14)32-24(11-20(29)30)16-5-4-6-17(25-13(3)26)21(16)22(31)23(15,24)10-19(27)28/h4-9,12H,10-11H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyPURWZNBDCFMCTB-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.44
Rot. Bonds6

About 2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid

2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid (PubChem CID 151522171) has the molecular formula C24H23NO7 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid.

Molecular Properties

Compound Name2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid
PubChem CID151522171
Molecular FormulaC24H23NO7
Molecular Weight437.45 g/mol
Exact Mass437.15
IUPAC Name2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid
SMILESCC(=O)Nc1cccc2c1C(=O)C1(CC(=O)O)c3ccc(C(C)C)cc3OC21CC(=O)O
InChIInChI=1S/C24H23NO7/c1-12(2)14-7-8-15-18(9-14)32-24(11-20(29)30)16-5-4-6-17(25-13(3)26)21(16)22(31)23(15,24)10-19(27)28/h4-9,12H,10-11H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyPURWZNBDCFMCTB-UHFFFAOYSA-N
XLogP3.44
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid?
The IUPAC name of 2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid (CID 151522171) is 2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid.
What is the SMILES notation for 2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid?
The canonical SMILES for 2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid is CC(=O)Nc1cccc2c1C(=O)C1(CC(=O)O)c3ccc(C(C)C)cc3OC21CC(=O)O.
What is the InChIKey of 2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid?
The InChIKey is PURWZNBDCFMCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7/c1-12(2)14-7-8-15-18(9-14)32-24(11-20(29)30)16-5-4-6-17(25-13(3)26)21(16)22(31)23(15,24)10-19(27)28/h4-9,12H,10-11H2,1-3H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid?
2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid has a molecular weight of 437.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid is sourced from PubChem (CID 151522171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).