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

C23H17BrN2O3 — CID 73055029

IUPAC(3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Br)ccc43)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H17BrN2O3/c1-28-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)23(29-26-21)18-12-9-16(24)13-19(18)25-22(23)27/h2-13,20H,1H3,(H,25,27)/t20-,23-/m1/s1
InChIKeyHHEFTDLTCFQHTG-NFBKMPQASA-N
MW449.30 g/mol
LogP4.82
Rot. Bonds3

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

(3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 73055029) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is (3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID73055029
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name(3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Br)ccc43)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H17BrN2O3/c1-28-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)23(29-26-21)18-12-9-16(24)13-19(18)25-22(23)27/h2-13,20H,1H3,(H,25,27)/t20-,23-/m1/s1
InChIKeyHHEFTDLTCFQHTG-NFBKMPQASA-N
XLogP4.82
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 73055029) is (3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is COc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Br)ccc43)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is HHEFTDLTCFQHTG-NFBKMPQASA-N. The full InChI is InChI=1S/C23H17BrN2O3/c1-28-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)23(29-26-21)18-12-9-16(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-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
(3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 449.30 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R)-6-bromo-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 73055029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).