(2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C29H34Cl2FN3O2 — CID 58254130

IUPAC(2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)C[C@H]2CC[C@@H](N)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H34Cl2FN3O2/c1-28(2,3)14-23-29(19-10-8-16(30)13-21(19)34-27(29)37)24(18-5-4-6-20(31)25(18)32)26(35-23)22(36)12-15-7-9-17(33)11-15/h4-6,8,10,13,15,17,23-24,26,35H,7,9,11-12,14,33H2,1-3H3,(H,34,37)/t15-,17+,23+,24-,26-,29-/m0/s1
InChIKeyUSHUXQTZRPHXOD-PGURQNNUSA-N
MW546.51 g/mol
LogP5.97
Rot. Bonds5

About (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 58254130) has the molecular formula C29H34Cl2FN3O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID58254130
Molecular FormulaC29H34Cl2FN3O2
Molecular Weight546.51 g/mol
Exact Mass545.20
IUPAC Name(2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)C[C@H]2CC[C@@H](N)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H34Cl2FN3O2/c1-28(2,3)14-23-29(19-10-8-16(30)13-21(19)34-27(29)37)24(18-5-4-6-20(31)25(18)32)26(35-23)22(36)12-15-7-9-17(33)11-15/h4-6,8,10,13,15,17,23-24,26,35H,7,9,11-12,14,33H2,1-3H3,(H,34,37)/t15-,17+,23+,24-,26-,29-/m0/s1
InChIKeyUSHUXQTZRPHXOD-PGURQNNUSA-N
XLogP5.97
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one with MolForge

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Related Compounds

(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,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
[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate
CID 58254097
(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254233
N-[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl]ethanesulfonamide
CID 58254285
[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate
CID 58254380
N-[(1S)-3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclopentyl]methanesulfonamide
CID 58254410
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-5'-[2-[(3R,4S)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-5'-[2-[(3R,4S)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 160592727
(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254186
(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

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 58254130) is (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is CC(C)(C)C[C@H]1N[C@@H](C(=O)C[C@H]2CC[C@@H](N)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is USHUXQTZRPHXOD-PGURQNNUSA-N. The full InChI is InChI=1S/C29H34Cl2FN3O2/c1-28(2,3)14-23-29(19-10-8-16(30)13-21(19)34-27(29)37)24(18-5-4-6-20(31)25(18)32)26(35-23)22(36)12-15-7-9-17(33)11-15/h4-6,8,10,13,15,17,23-24,26,35H,7,9,11-12,14,33H2,1-3H3,(H,34,37)/t15-,17+,23+,24-,26-,29-/m0/s1.
What are the key properties of (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 546.51 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 58254130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).