[4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid

C26H20N2O6 — CID 67028210

IUPAC[4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2cccc3c2c(C=C2Oc4cc(O)cc(O)c4C2=O)cn3C)cc1
InChIInChI=1S/C26H20N2O6/c1-27-13-15(10-22-25(31)24-20(30)11-17(29)12-21(24)34-22)23-18(4-3-5-19(23)27)14-6-8-16(9-7-14)28(2)26(32)33/h3-13,29-30H,1-2H3,(H,32,33)
InChIKeyDZRKIWMMBMKRDS-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.99
Rot. Bonds3

About [4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid

[4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid (PubChem CID 67028210) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is [4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid
PubChem CID67028210
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name[4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2cccc3c2c(C=C2Oc4cc(O)cc(O)c4C2=O)cn3C)cc1
InChIInChI=1S/C26H20N2O6/c1-27-13-15(10-22-25(31)24-20(30)11-17(29)12-21(24)34-22)23-18(4-3-5-19(23)27)14-6-8-16(9-7-14)28(2)26(32)33/h3-13,29-30H,1-2H3,(H,32,33)
InChIKeyDZRKIWMMBMKRDS-UHFFFAOYSA-N
XLogP4.99
TPSA112.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid?
The IUPAC name of [4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid (CID 67028210) is [4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2cccc3c2c(C=C2Oc4cc(O)cc(O)c4C2=O)cn3C)cc1.
What is the InChIKey of [4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid?
The InChIKey is DZRKIWMMBMKRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-27-13-15(10-22-25(31)24-20(30)11-17(29)12-21(24)34-22)23-18(4-3-5-19(23)27)14-6-8-16(9-7-14)28(2)26(32)33/h3-13,29-30H,1-2H3,(H,32,33).
What are the key properties of [4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid?
[4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid has a molecular weight of 456.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 67028210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).