(4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one

C31H24BrClN2O2 — CID 172915062

IUPAC(4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C3(N[C@@H]2c2ccccc2)C(=O)Nc2ccc(Br)cc23)cc1
InChIInChI=1S/C31H24BrClN2O2/c1-18-7-9-19(10-8-18)26-27(29(36)21-11-14-23(33)15-12-21)31(35-28(26)20-5-3-2-4-6-20)24-17-22(32)13-16-25(24)34-30(31)37/h2-17,26-28,35H,1H3,(H,34,37)/t26-,27?,28+,31?/m0/s1
InChIKeyDGSUBFAJUQIKAS-ZFHMJKHSSA-N
MW571.90 g/mol
LogP7.19
Rot. Bonds4

About (4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one

(4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 172915062) has the molecular formula C31H24BrClN2O2 and a molecular weight of 571.90 g/mol. Its IUPAC name is (4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID172915062
Molecular FormulaC31H24BrClN2O2
Molecular Weight571.90 g/mol
Exact Mass570.07
IUPAC Name(4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C3(N[C@@H]2c2ccccc2)C(=O)Nc2ccc(Br)cc23)cc1
InChIInChI=1S/C31H24BrClN2O2/c1-18-7-9-19(10-8-18)26-27(29(36)21-11-14-23(33)15-12-21)31(35-28(26)20-5-3-2-4-6-20)24-17-22(32)13-16-25(24)34-30(31)37/h2-17,26-28,35H,1H3,(H,34,37)/t26-,27?,28+,31?/m0/s1
InChIKeyDGSUBFAJUQIKAS-ZFHMJKHSSA-N
XLogP7.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.90
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(4-chlorophenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 171935805
(4'R,5'S)-4'-(4-bromophenyl)-3'-(4-chlorobenzoyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 175663546
(4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 171935819
(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 175663536
3'-benzoyl-5-bromo-1'-(4-chlorobenzoyl)-5'-methyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4667392
4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 171343450
(3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 51668742
(4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one
CID 2368097
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
CID 6977392
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98363411
6-benzoyl-7-(4-methylphenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732404
(1R,3R,3aS,6aS)-5-(4-chlorophenyl)-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124791490

Frequently Asked Questions

What is the IUPAC name of (4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 172915062) is (4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C3(N[C@@H]2c2ccccc2)C(=O)Nc2ccc(Br)cc23)cc1.
What is the InChIKey of (4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is DGSUBFAJUQIKAS-ZFHMJKHSSA-N. The full InChI is InChI=1S/C31H24BrClN2O2/c1-18-7-9-19(10-8-18)26-27(29(36)21-11-14-23(33)15-12-21)31(35-28(26)20-5-3-2-4-6-20)24-17-22(32)13-16-25(24)34-30(31)37/h2-17,26-28,35H,1H3,(H,34,37)/t26-,27?,28+,31?/m0/s1.
What are the key properties of (4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
(4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 571.90 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,5'S)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 172915062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).