2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid

C21H18N2O5 — CID 45105267

IUPAC2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)O
InChIInChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyCYMXZVQAGCGDHU-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.41
Rot. Bonds6

About 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid

2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid (PubChem CID 45105267) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid
PubChem CID45105267
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)O
InChIInChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyCYMXZVQAGCGDHU-UHFFFAOYSA-N
XLogP3.41
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid (CID 45105267) is 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid is COc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)O.
What is the InChIKey of 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid?
The InChIKey is CYMXZVQAGCGDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid?
2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid has a molecular weight of 378.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid is sourced from PubChem (CID 45105267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).