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

C32H27ClN2O3 — CID 171935819

IUPAC(4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C3(N[C@@H]2c2ccccc2)C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C32H27ClN2O3/c1-2-38-24-18-14-20(15-19-24)27-28(30(36)22-12-16-23(33)17-13-22)32(35-29(27)21-8-4-3-5-9-21)25-10-6-7-11-26(25)34-31(32)37/h3-19,27-29,35H,2H2,1H3,(H,34,37)/t27-,28?,29+,32?/m0/s1
InChIKeyLFOIWMQUGCIGPU-PIGMYFTCSA-N
MW523.03 g/mol
LogP6.51
Rot. Bonds6

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

(4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 171935819) has the molecular formula C32H27ClN2O3 and a molecular weight of 523.03 g/mol. Its IUPAC name is (4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID171935819
Molecular FormulaC32H27ClN2O3
Molecular Weight523.03 g/mol
Exact Mass522.17
IUPAC Name(4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C3(N[C@@H]2c2ccccc2)C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C32H27ClN2O3/c1-2-38-24-18-14-20(15-19-24)27-28(30(36)22-12-16-23(33)17-13-22)32(35-29(27)21-8-4-3-5-9-21)25-10-6-7-11-26(25)34-31(32)37/h3-19,27-29,35H,2H2,1H3,(H,34,37)/t27-,28?,29+,32?/m0/s1
InChIKeyLFOIWMQUGCIGPU-PIGMYFTCSA-N
XLogP6.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.03
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-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)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 175663536
(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,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
4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 171343450
(3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 806524
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122194579
CID 132605390
CID 132605390
5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 18830009
6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 5311574

Frequently Asked Questions

What is the IUPAC name of (4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 171935819) is (4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C3(N[C@@H]2c2ccccc2)C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is LFOIWMQUGCIGPU-PIGMYFTCSA-N. The full InChI is InChI=1S/C32H27ClN2O3/c1-2-38-24-18-14-20(15-19-24)27-28(30(36)22-12-16-23(33)17-13-22)32(35-29(27)21-8-4-3-5-9-21)25-10-6-7-11-26(25)34-31(32)37/h3-19,27-29,35H,2H2,1H3,(H,34,37)/t27-,28?,29+,32?/m0/s1.
What are the key properties of (4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
(4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 523.03 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,5'S)-3'-(4-chlorobenzoyl)-4'-(4-ethoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 171935819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).