(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione

C19H13NO5 — CID 95166651

IUPAC(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)O[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C19H13NO5/c1-10-6-8-11(9-7-10)15(21)14-16(22)17(23)25-19(14)12-4-2-3-5-13(12)20-18(19)24/h2-9,21H,1H3,(H,20,24)/t19-/m1/s1
InChIKeyHGRFLNCXVNDGKJ-LJQANCHMSA-N
MW335.32 g/mol
LogP2.24
Rot. Bonds1

About (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione

(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione (PubChem CID 95166651) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione
PubChem CID95166651
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Name(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)O[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C19H13NO5/c1-10-6-8-11(9-7-10)15(21)14-16(22)17(23)25-19(14)12-4-2-3-5-13(12)20-18(19)24/h2-9,21H,1H3,(H,20,24)/t19-/m1/s1
InChIKeyHGRFLNCXVNDGKJ-LJQANCHMSA-N
XLogP2.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.24
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'}

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Related Compounds

(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione
CID 95166402
(3S)-3-methyl-3-(4-methylphenyl)-1H-indol-2-one
CID 102419415
(3S,4'R)-4'-(4-methylbenzoyl)-3'-(4-methylphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7709369
3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one
CID 126469346
(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7693576
(3R)-3-anilino-3-[(4-methylphenyl)methyl]-1H-indol-2-one
CID 132839196
(4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone
CID 5292128
2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-yl]acetic acid
CID 22013003
4-methyl-N-[(R)-(3-methyl-2-oxo-1H-indol-3-yl)-(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 139247464
(3S)-3-methyl-3-phenyl-1H-indol-2-one
CID 102419408
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
dimethyl (2'S,3R)-2-oxo-2'-phenylspiro[1H-indole-3,5'-2H-furan]-3',4'-dicarboxylate
CID 11291905

Frequently Asked Questions

What is the IUPAC name of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione?
The IUPAC name of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione (CID 95166651) is (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione.
What is the SMILES notation for (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione?
The canonical SMILES for (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione is Cc1ccc(C(O)=C2C(=O)C(=O)O[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione?
The InChIKey is HGRFLNCXVNDGKJ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H13NO5/c1-10-6-8-11(9-7-10)15(21)14-16(22)17(23)25-19(14)12-4-2-3-5-13(12)20-18(19)24/h2-9,21H,1H3,(H,20,24)/t19-/m1/s1.
What are the key properties of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione?
(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione has a molecular weight of 335.32 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione is sourced from PubChem (CID 95166651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).