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

C31H24Cl2N2O3 — CID 175663536

IUPAC(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCOc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)C2(N[C@@H]1c1ccccc1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C31H24Cl2N2O3/c1-38-25-10-6-5-9-22(25)26-27(29(36)19-11-13-20(32)14-12-19)31(35-28(26)18-7-3-2-4-8-18)23-17-21(33)15-16-24(23)34-30(31)37/h2-17,26-28,35H,1H3,(H,34,37)/t26-,27?,28+,31?/m0/s1
InChIKeyJOMNNAZHXYRCNQ-ZFHMJKHSSA-N
MW543.45 g/mol
LogP6.78
Rot. Bonds5

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

(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 175663536) has the molecular formula C31H24Cl2N2O3 and a molecular weight of 543.45 g/mol. Its IUPAC name is (4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID175663536
Molecular FormulaC31H24Cl2N2O3
Molecular Weight543.45 g/mol
Exact Mass542.12
IUPAC Name(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCOc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)C2(N[C@@H]1c1ccccc1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C31H24Cl2N2O3/c1-38-25-10-6-5-9-22(25)26-27(29(36)19-11-13-20(32)14-12-19)31(35-28(26)18-7-3-2-4-8-18)23-17-21(33)15-16-24(23)34-30(31)37/h2-17,26-28,35H,1H3,(H,34,37)/t26-,27?,28+,31?/m0/s1
InChIKeyJOMNNAZHXYRCNQ-ZFHMJKHSSA-N
XLogP6.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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)-5-bromo-3'-(4-chlorobenzoyl)-4'-(4-methylphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 172915062
(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)-4'-(4-bromophenyl)-3'-(4-chlorobenzoyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 175663546
(2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
CID 99979116
3'-benzoyl-5-bromo-1'-(4-chlorobenzoyl)-5'-methyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4667392
3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
CID 42728311
(3R,3'S,4'S,5'R)-3'-benzoyl-5'-(2-methylpropyl)-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 51668742
(1R,3R,3aR,6aS)-5'-chloro-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29094133
(3S)-5-chloro-3-hydroxy-3-[(2S)-1-oxo-1-phenylpropan-2-yl]-1H-indol-2-one
CID 957683
5-chloro-3-(5-chloro-2-methoxyphenyl)-3-hydroxy-1H-indol-2-one
CID 67428748
CID 139092820
CID 139092820

Frequently Asked Questions

What is the IUPAC name of (4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 175663536) is (4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)C2(N[C@@H]1c1ccccc1)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of (4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is JOMNNAZHXYRCNQ-ZFHMJKHSSA-N. The full InChI is InChI=1S/C31H24Cl2N2O3/c1-38-25-10-6-5-9-22(25)26-27(29(36)19-11-13-20(32)14-12-19)31(35-28(26)18-7-3-2-4-8-18)23-17-21(33)15-16-24(23)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-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 543.45 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 175663536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).