(3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C23H17ClN2O2 — CID 73055025

IUPAC(3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H17ClN2O2/c1-14-7-9-16(10-8-14)21-20(15-5-3-2-4-6-15)23(28-26-21)18-12-11-17(24)13-19(18)25-22(23)27/h2-13,20H,1H3,(H,25,27)/t20-,23-/m1/s1
InChIKeyVZTHXZOBQFIOND-NFBKMPQASA-N
MW388.85 g/mol
LogP5.01
Rot. Bonds2

About (3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

(3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 73055025) has the molecular formula C23H17ClN2O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is (3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID73055025
Molecular FormulaC23H17ClN2O2
Molecular Weight388.85 g/mol
Exact Mass388.10
IUPAC Name(3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H17ClN2O2/c1-14-7-9-16(10-8-14)21-20(15-5-3-2-4-6-15)23(28-26-21)18-12-11-17(24)13-19(18)25-22(23)27/h2-13,20H,1H3,(H,25,27)/t20-,23-/m1/s1
InChIKeyVZTHXZOBQFIOND-NFBKMPQASA-N
XLogP5.01
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 73055025) is (3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is Cc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is VZTHXZOBQFIOND-NFBKMPQASA-N. The full InChI is InChI=1S/C23H17ClN2O2/c1-14-7-9-16(10-8-14)21-20(15-5-3-2-4-6-15)23(28-26-21)18-12-11-17(24)13-19(18)25-22(23)27/h2-13,20H,1H3,(H,25,27)/t20-,23-/m1/s1.
What are the key properties of (3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
(3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 388.85 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R)-6-chloro-3'-(4-methylphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 73055025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).