(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione

C18H10ClNO5 — CID 95166402

IUPAC(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione
SMILESO=C1O[C@@]2(C(=O)Nc3ccccc32)C(=C(O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H10ClNO5/c19-10-7-5-9(6-8-10)14(21)13-15(22)16(23)25-18(13)11-3-1-2-4-12(11)20-17(18)24/h1-8,21H,(H,20,24)/t18-/m1/s1
InChIKeyLRWBAKNDCRWVSX-GOSISDBHSA-N
MW355.73 g/mol
LogP2.58
Rot. Bonds1

About (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione

(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione (PubChem CID 95166402) has the molecular formula C18H10ClNO5 and a molecular weight of 355.73 g/mol. Its IUPAC name is (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione
PubChem CID95166402
Molecular FormulaC18H10ClNO5
Molecular Weight355.73 g/mol
Exact Mass355.02
IUPAC Name(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione
SMILESO=C1O[C@@]2(C(=O)Nc3ccccc32)C(=C(O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H10ClNO5/c19-10-7-5-9(6-8-10)14(21)13-15(22)16(23)25-18(13)11-3-1-2-4-12(11)20-17(18)24/h1-8,21H,(H,20,24)/t18-/m1/s1
InChIKeyLRWBAKNDCRWVSX-GOSISDBHSA-N
XLogP2.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.73
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione with MolForge

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Related Compounds

(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione
CID 95166651
(3S)-4'-(4-chlorophenyl)spiro[1H-indole-3,2'-3H-pyran]-2,6'-dione
CID 122221121
1'-(4-chlorobenzoyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 56892371
methyl 4'-(3-chloro-4-fluoroanilino)-2,5'-dioxospiro[1H-indole-3,2'-furan]-3'-carboxylate
CID 172994564
3,3-dichloro-1H-indol-2-one
CID 719018
6-chloro-3,3-difluoro-1H-indol-2-one
CID 58398958
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1H-indol-2-one
CID 102263352
6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 5311574
CID 132605390
CID 132605390
(4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone
CID 5292128
4'-(4-Chlorobenzoyl)-1'-methyl-dispiro[indole-3(2H),2'-pyrrolidine-3',3''(2''H)-indole]-2,2''-dione
CID 139068687
6-chloro-3,3-dimethyl-1H-indol-2-one
CID 58398957

Frequently Asked Questions

What is the IUPAC name of (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione?
The IUPAC name of (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione (CID 95166402) is (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione.
What is the SMILES notation for (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione?
The canonical SMILES for (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione is O=C1O[C@@]2(C(=O)Nc3ccccc32)C(=C(O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione?
The InChIKey is LRWBAKNDCRWVSX-GOSISDBHSA-N. The full InChI is InChI=1S/C18H10ClNO5/c19-10-7-5-9(6-8-10)14(21)13-15(22)16(23)25-18(13)11-3-1-2-4-12(11)20-17(18)24/h1-8,21H,(H,20,24)/t18-/m1/s1.
What are the key properties of (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione?
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione has a molecular weight of 355.73 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione is sourced from PubChem (CID 95166402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).