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

C27H27FN2O7 — CID 24966285

IUPACmethyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)/C(=C1/C=C(c3ccc(C(=O)N(C)CC(O)CO)cc3)C(C)(C)O1)C(=O)N2
InChIInChI=1S/C27H27FN2O7/c1-27(2)19(14-5-7-15(8-6-14)25(34)30(3)12-16(32)13-31)11-22(37-27)23-18-9-20(28)17(26(35)36-4)10-21(18)29-24(23)33/h5-11,16,31-32H,12-13H2,1-4H3,(H,29,33)/b23-22+
InChIKeyPNHXRIGNJGHELT-GHVJWSGMSA-N
MW510.52 g/mol
LogP2.59
Rot. Bonds6

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

methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate (PubChem CID 24966285) has the molecular formula C27H27FN2O7 and a molecular weight of 510.52 g/mol. Its IUPAC name is methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate
PubChem CID24966285
Molecular FormulaC27H27FN2O7
Molecular Weight510.52 g/mol
Exact Mass510.18
IUPAC Namemethyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)/C(=C1/C=C(c3ccc(C(=O)N(C)CC(O)CO)cc3)C(C)(C)O1)C(=O)N2
InChIInChI=1S/C27H27FN2O7/c1-27(2)19(14-5-7-15(8-6-14)25(34)30(3)12-16(32)13-31)11-22(37-27)23-18-9-20(28)17(26(35)36-4)10-21(18)29-24(23)33/h5-11,16,31-32H,12-13H2,1-4H3,(H,29,33)/b23-22+
InChIKeyPNHXRIGNJGHELT-GHVJWSGMSA-N
XLogP2.59
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid
CID 71715044
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 58926418
methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate
CID 91599546
methyl 3-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoate
CID 58926190
(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
methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate
CID 58926301
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate
CID 69449106
N-[(2R)-2,3-dihydroxypropyl]-4-(3-fluoro-4-methoxyphenyl)-N-methylbenzamide
CID 126443638
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
5-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451638

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of 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) is methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate is COC(=O)c1cc2c(cc1F)/C(=C1/C=C(c3ccc(C(=O)N(C)CC(O)CO)cc3)C(C)(C)O1)C(=O)N2.
What is the InChIKey of methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate?
The InChIKey is PNHXRIGNJGHELT-GHVJWSGMSA-N. The full InChI is InChI=1S/C27H27FN2O7/c1-27(2)19(14-5-7-15(8-6-14)25(34)30(3)12-16(32)13-31)11-22(37-27)23-18-9-20(28)17(26(35)36-4)10-21(18)29-24(23)33/h5-11,16,31-32H,12-13H2,1-4H3,(H,29,33)/b23-22+.
What are the key properties of methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate?
methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 24966285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).