methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate

C32H28Cl2FN3O4 — CID 158038017

IUPACmethyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)[C@@H]2N[C@@H](CC(C)(C)C#N)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C32H28Cl2FN3O4/c1-31(2,16-36)15-25-32(21-12-11-19(33)14-23(21)37-30(32)41)26(20-5-4-6-22(34)27(20)35)28(38-25)24(39)13-17-7-9-18(10-8-17)29(40)42-3/h4-12,14,25-26,28,38H,13,15H2,1-3H3,(H,37,41)/t25-,26-,28-,32+/m0/s1
InChIKeyFHZSCAXCIDJHDC-LCTVATGHSA-N
MW608.50 g/mol
LogP5.98
Rot. Bonds7

About methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate

methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate (PubChem CID 158038017) has the molecular formula C32H28Cl2FN3O4 and a molecular weight of 608.50 g/mol. Its IUPAC name is methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate
PubChem CID158038017
Molecular FormulaC32H28Cl2FN3O4
Molecular Weight608.50 g/mol
Exact Mass607.14
IUPAC Namemethyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)[C@@H]2N[C@@H](CC(C)(C)C#N)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C32H28Cl2FN3O4/c1-31(2,16-36)15-25-32(21-12-11-19(33)14-23(21)37-30(32)41)26(20-5-4-6-22(34)27(20)35)28(38-25)24(39)13-17-7-9-18(10-8-17)29(40)42-3/h4-12,14,25-26,28,38H,13,15H2,1-3H3,(H,37,41)/t25-,26-,28-,32+/m0/s1
InChIKeyFHZSCAXCIDJHDC-LCTVATGHSA-N
XLogP5.98
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.50
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
CID 118496674
methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 118496715
2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid
CID 66625294
5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid
CID 118496720
methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
CID 67227890
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632751
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254101
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87170397
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87410021
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254168
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'S,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 162200108
(2'S,3R,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 161265658

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate (CID 158038017) is methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate is COC(=O)c1ccc(CC(=O)[C@@H]2N[C@@H](CC(C)(C)C#N)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.
What is the InChIKey of methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate?
The InChIKey is FHZSCAXCIDJHDC-LCTVATGHSA-N. The full InChI is InChI=1S/C32H28Cl2FN3O4/c1-31(2,16-36)15-25-32(21-12-11-19(33)14-23(21)37-30(32)41)26(20-5-4-6-22(34)27(20)35)28(38-25)24(39)13-17-7-9-18(10-8-17)29(40)42-3/h4-12,14,25-26,28,38H,13,15H2,1-3H3,(H,37,41)/t25-,26-,28-,32+/m0/s1.
What are the key properties of methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate?
methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate has a molecular weight of 608.50 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 158038017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).