(3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one

C33H29ClN2O2 — CID 129424254

IUPAC(3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one
SMILESCc1ccc([C@@H]2CN(C)[C@@]3(C(=O)N(Cc4cccc(Cl)c4)c4ccccc43)[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H29ClN2O2/c1-22-15-17-24(18-16-22)27-21-35(2)33(30(27)31(37)25-10-4-3-5-11-25)28-13-6-7-14-29(28)36(32(33)38)20-23-9-8-12-26(34)19-23/h3-19,27,30H,20-21H2,1-2H3/t27-,30+,33+/m0/s1
InChIKeyDJLWVDRRJGUMIB-LTXBTDFWSA-N
MW521.06 g/mol
LogP6.62
Rot. Bonds5

About (3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one

(3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one (PubChem CID 129424254) has the molecular formula C33H29ClN2O2 and a molecular weight of 521.06 g/mol. Its IUPAC name is (3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one
PubChem CID129424254
Molecular FormulaC33H29ClN2O2
Molecular Weight521.06 g/mol
Exact Mass520.19
IUPAC Name(3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one
SMILESCc1ccc([C@@H]2CN(C)[C@@]3(C(=O)N(Cc4cccc(Cl)c4)c4ccccc43)[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H29ClN2O2/c1-22-15-17-24(18-16-22)27-21-35(2)33(30(27)31(37)25-10-4-3-5-11-25)28-13-6-7-14-29(28)36(32(33)38)20-23-9-8-12-26(34)19-23/h3-19,27,30H,20-21H2,1-2H3/t27-,30+,33+/m0/s1
InChIKeyDJLWVDRRJGUMIB-LTXBTDFWSA-N
XLogP6.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305344
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 66523103
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515
methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate
CID 122376244
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281362
(3R,3'R,4'R)-3'-(4-ethoxybenzoyl)-4'-(furan-2-yl)-1'-methyl-1-[(2-methylphenyl)methyl]spiro[indole-3,2'-pyrrolidine]-2-one
CID 93196249
3-[[(1R,2R)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246101
3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305376
3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67233996
1'-benzyl-3-(3-chlorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015206
(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 95244688

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one (CID 129424254) is (3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one is Cc1ccc([C@@H]2CN(C)[C@@]3(C(=O)N(Cc4cccc(Cl)c4)c4ccccc43)[C@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of (3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one?
The InChIKey is DJLWVDRRJGUMIB-LTXBTDFWSA-N. The full InChI is InChI=1S/C33H29ClN2O2/c1-22-15-17-24(18-16-22)27-21-35(2)33(30(27)31(37)25-10-4-3-5-11-25)28-13-6-7-14-29(28)36(32(33)38)20-23-9-8-12-26(34)19-23/h3-19,27,30H,20-21H2,1-2H3/t27-,30+,33+/m0/s1.
What are the key properties of (3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one has a molecular weight of 521.06 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 129424254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).