(3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid

C26H26N2O7 — CID 71715044

IUPAC(3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid
SMILESCN(CC(O)CO)C(=O)c1ccc(C2=C/C(=C3\C(=O)Nc4cc(C(=O)O)ccc43)OC2(C)C)cc1
InChIInChI=1S/C26H26N2O7/c1-26(2)19(14-4-6-15(7-5-14)24(32)28(3)12-17(30)13-29)11-21(35-26)22-18-9-8-16(25(33)34)10-20(18)27-23(22)31/h4-11,17,29-30H,12-13H2,1-3H3,(H,27,31)(H,33,34)/b22-21+
InChIKeyCFATVCHUUXKWKK-QURGRASLSA-N
MW478.50 g/mol
LogP2.37
Rot. Bonds6

About (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid

(3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid (PubChem CID 71715044) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid
PubChem CID71715044
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name(3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid
SMILESCN(CC(O)CO)C(=O)c1ccc(C2=C/C(=C3\C(=O)Nc4cc(C(=O)O)ccc43)OC2(C)C)cc1
InChIInChI=1S/C26H26N2O7/c1-26(2)19(14-4-6-15(7-5-14)24(32)28(3)12-17(30)13-29)11-21(35-26)22-18-9-8-16(25(33)34)10-20(18)27-23(22)31/h4-11,17,29-30H,12-13H2,1-3H3,(H,27,31)(H,33,34)/b22-21+
InChIKeyCFATVCHUUXKWKK-QURGRASLSA-N
XLogP2.37
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate
CID 24966285
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 58926418
2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
1-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]cyclopropane-1-carboxylic acid
CID 71129246
4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(oxan-4-yl)benzamide
CID 69449358
(2S)-2-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 69450964
(3E)-3-[5,5-dimethyl-4-[4-[[methyl-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926046
N-[(2S)-2,3-dihydroxypropyl]-N-methyl-4-(5-methylfuran-2-yl)benzamide
CID 95125149
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzaldehyde
CID 58926440
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
6-fluoro-3-[4-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451466

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid?
The IUPAC name of (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid (CID 71715044) is (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid?
The canonical SMILES for (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid is CN(CC(O)CO)C(=O)c1ccc(C2=C/C(=C3\C(=O)Nc4cc(C(=O)O)ccc43)OC2(C)C)cc1.
What is the InChIKey of (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid?
The InChIKey is CFATVCHUUXKWKK-QURGRASLSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-26(2)19(14-4-6-15(7-5-14)24(32)28(3)12-17(30)13-29)11-21(35-26)22-18-9-8-16(25(33)34)10-20(18)27-23(22)31/h4-11,17,29-30H,12-13H2,1-3H3,(H,27,31)(H,33,34)/b22-21+.
What are the key properties of (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid?
(3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid has a molecular weight of 478.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid is sourced from PubChem (CID 71715044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).