(3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C23H17ClN2O3 — CID 73054745

IUPAC(3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NO[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H17ClN2O3/c1-28-16-12-10-15(11-13-16)20-19(14-6-3-2-4-7-14)23(29-26-20)17-8-5-9-18(24)21(17)25-22(23)27/h2-13,19H,1H3,(H,25,27)/t19-,23-/m1/s1
InChIKeyPPYKRLXBBUZOGZ-AUSIDOKSSA-N
MW404.85 g/mol
LogP4.71
Rot. Bonds3

About (3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

(3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 73054745) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is (3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID73054745
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name(3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NO[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H17ClN2O3/c1-28-16-12-10-15(11-13-16)20-19(14-6-3-2-4-7-14)23(29-26-20)17-8-5-9-18(24)21(17)25-22(23)27/h2-13,19H,1H3,(H,25,27)/t19-,23-/m1/s1
InChIKeyPPYKRLXBBUZOGZ-AUSIDOKSSA-N
XLogP4.71
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 73054745) is (3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is COc1ccc(C2=NO[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is PPYKRLXBBUZOGZ-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c1-28-16-12-10-15(11-13-16)20-19(14-6-3-2-4-7-14)23(29-26-20)17-8-5-9-18(24)21(17)25-22(23)27/h2-13,19H,1H3,(H,25,27)/t19-,23-/m1/s1.
What are the key properties of (3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
(3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 404.85 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 73054745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).