(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C24H18N2O4 — CID 7555041

IUPAC(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18N2O4/c1-29-17-13-11-15(12-14-17)21-20(22(27)16-7-3-2-4-8-16)24(30-26-21)18-9-5-6-10-19(18)25-23(24)28/h2-14,20H,1H3,(H,25,28)/t20-,24+/m0/s1
InChIKeyPZEORIFGPSWNIS-GBXCKJPGSA-N
MW398.42 g/mol
LogP3.78
Rot. Bonds4

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

(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 7555041) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID7555041
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18N2O4/c1-29-17-13-11-15(12-14-17)21-20(22(27)16-7-3-2-4-8-16)24(30-26-21)18-9-5-6-10-19(18)25-23(24)28/h2-14,20H,1H3,(H,25,28)/t20-,24+/m0/s1
InChIKeyPZEORIFGPSWNIS-GBXCKJPGSA-N
XLogP3.78
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4'R)-3'-(3,4-dimethoxyphenyl)-4'-(4-methoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 51553477
(3S,4'R)-4'-(4-methylbenzoyl)-3'-(4-methylphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7709369
4'-(2,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 73400936
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'R)-4'-(4-methoxyphenyl)-3'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 12981966
(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
(3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 40944335
2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide
CID 51460670
4'-(furan-2-carbonyl)-3'-(3-methoxy-4-phenylmethoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 46924740
2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
CID 44667073
(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7693576

Frequently Asked Questions

What is the IUPAC name of (3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 7555041) is (3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is COc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of (3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is PZEORIFGPSWNIS-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-29-17-13-11-15(12-14-17)21-20(22(27)16-7-3-2-4-8-16)24(30-26-21)18-9-5-6-10-19(18)25-23(24)28/h2-14,20H,1H3,(H,25,28)/t20-,24+/m0/s1.
What are the key properties of (3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 398.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 7555041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).