(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C26H20N2O3 — CID 7693576

IUPAC(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCc1ccc(C(=O)[C@H]2C(/C=C/c3ccccc3)=NO[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C26H20N2O3/c1-17-11-14-19(15-12-17)24(29)23-22(16-13-18-7-3-2-4-8-18)28-31-26(23)20-9-5-6-10-21(20)27-25(26)30/h2-16,23H,1H3,(H,27,30)/b16-13+/t23-,26+/m1/s1
InChIKeyVJVMMTXDAXEZJD-XBBJSIGRSA-N
MW408.46 g/mol
LogP4.74
Rot. Bonds4

About (3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 7693576) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID7693576
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCc1ccc(C(=O)[C@H]2C(/C=C/c3ccccc3)=NO[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C26H20N2O3/c1-17-11-14-19(15-12-17)24(29)23-22(16-13-18-7-3-2-4-8-18)28-31-26(23)20-9-5-6-10-21(20)27-25(26)30/h2-16,23H,1H3,(H,27,30)/b16-13+/t23-,26+/m1/s1
InChIKeyVJVMMTXDAXEZJD-XBBJSIGRSA-N
XLogP4.74
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 51426545
(3S,4'R)-4'-(4-methylbenzoyl)-3'-(4-methylphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7709369
2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
CID 44667073
(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7555041
(3S,4'R)-3'-(3,4-dimethoxyphenyl)-4'-(4-methoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 51553477
2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile
CID 40901501
2-[2-[(3R,4'R)-4'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
CID 98382940
(3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 26884587
4'-(2,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 73400936
4'-(furan-2-carbonyl)-3'-(3-methoxy-4-phenylmethoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 46924740
(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]spiro[1H-indole-3,5'-oxolane]-2,2',3'-trione
CID 95166651
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
CID 2898049

Frequently Asked Questions

What is the IUPAC name of (3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 7693576) is (3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is Cc1ccc(C(=O)[C@H]2C(/C=C/c3ccccc3)=NO[C@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is VJVMMTXDAXEZJD-XBBJSIGRSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-17-11-14-19(15-12-17)24(29)23-22(16-13-18-7-3-2-4-8-18)28-31-26(23)20-9-5-6-10-21(20)27-25(26)30/h2-16,23H,1H3,(H,27,30)/b16-13+/t23-,26+/m1/s1.
What are the key properties of (3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 408.46 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 7693576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).