(3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide

C20H18Cl2FN3O2 — CID 118639825

IUPAC(3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide
SMILESCCNC(=O)[C@@H]1CN[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C20H18Cl2FN3O2/c1-2-24-18(27)12-9-25-20(16(12)11-4-3-5-14(22)17(11)23)13-7-6-10(21)8-15(13)26-19(20)28/h3-8,12,16,25H,2,9H2,1H3,(H,24,27)(H,26,28)/t12-,16+,20-/m1/s1
InChIKeyBPFGFQWTSKEEFK-ADYAMRHXSA-N
MW422.29 g/mol
LogP3.42
Rot. Bonds3

About (3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide

(3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide (PubChem CID 118639825) has the molecular formula C20H18Cl2FN3O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is (3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide
PubChem CID118639825
Molecular FormulaC20H18Cl2FN3O2
Molecular Weight422.29 g/mol
Exact Mass421.08
IUPAC Name(3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide
SMILESCCNC(=O)[C@@H]1CN[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C20H18Cl2FN3O2/c1-2-24-18(27)12-9-25-20(16(12)11-4-3-5-14(22)17(11)23)13-7-6-10(21)8-15(13)26-19(20)28/h3-8,12,16,25H,2,9H2,1H3,(H,24,27)(H,26,28)/t12-,16+,20-/m1/s1
InChIKeyBPFGFQWTSKEEFK-ADYAMRHXSA-N
XLogP3.42
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 118895963
(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine]-2,4'-dione
CID 118639828
CID 171053366
CID 171053366
CID 176612343
CID 176612343
(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-1'-(2-methoxyacetyl)spiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole]-2-one
CID 118439662
(2'R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-5',5'-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71465785
(2S,3R,3aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5-tetrahydropyrrolo[2,3-c]pyrrole-2,3'-1H-indole]-2',4-dione
CID 118639878
6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-2-oxo-5',5'-dipropylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 123581448
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-oxocyclobutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937953
ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate
CID 71567994
CID 154010944
CID 154010944
CID 170673466
CID 170673466

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide (CID 118639825) is (3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide is CCNC(=O)[C@@H]1CN[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide?
The InChIKey is BPFGFQWTSKEEFK-ADYAMRHXSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O2/c1-2-24-18(27)12-9-25-20(16(12)11-4-3-5-14(22)17(11)23)13-7-6-10(21)8-15(13)26-19(20)28/h3-8,12,16,25H,2,9H2,1H3,(H,24,27)(H,26,28)/t12-,16+,20-/m1/s1.
What are the key properties of (3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide?
(3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide has a molecular weight of 422.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 118639825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).