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

C27H32Cl2FN3O4 — CID 67377208

IUPAC(2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(C)(C)C[C@H]1CN[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)N(C(=O)NCC[C@H](O)CO)c1cc(Cl)ccc12
InChIInChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-15-13-32-23(18-5-4-6-20(29)22(18)30)27(15)19-8-7-16(28)11-21(19)33(24(27)36)25(37)31-10-9-17(35)14-34/h4-8,11,15,17,23,32,34-35H,9-10,12-14H2,1-3H3,(H,31,37)/t15-,17-,23-,27-/m0/s1
InChIKeyMUDCVKZVINFWQR-XPUXDFMESA-N
MW552.47 g/mol
LogP4.57
Rot. Bonds6

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

(2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 67377208) has the molecular formula C27H32Cl2FN3O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is (2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name(2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID67377208
Molecular FormulaC27H32Cl2FN3O4
Molecular Weight552.47 g/mol
Exact Mass551.18
IUPAC Name(2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(C)(C)C[C@H]1CN[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)N(C(=O)NCC[C@H](O)CO)c1cc(Cl)ccc12
InChIInChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-15-13-32-23(18-5-4-6-20(29)22(18)30)27(15)19-8-7-16(28)11-21(19)33(24(27)36)25(37)31-10-9-17(35)14-34/h4-8,11,15,17,23,32,34-35H,9-10,12-14H2,1-3H3,(H,31,37)/t15-,17-,23-,27-/m0/s1
InChIKeyMUDCVKZVINFWQR-XPUXDFMESA-N
XLogP4.57
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.47
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide
CID 67375844
(2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide
CID 67377241
6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 73024827
(2'S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(3-hydroxy-2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 67338070
(2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 67377291
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
CID 71722918
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249410
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640350
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 58222861
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-cyclopropyl-2-methylpropyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 59249450
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide
CID 51356969
(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 58398994

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of (2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide (CID 67377208) is (2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for (2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for (2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide is CC(C)(C)C[C@H]1CN[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)N(C(=O)NCC[C@H](O)CO)c1cc(Cl)ccc12.
What is the InChIKey of (2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is MUDCVKZVINFWQR-XPUXDFMESA-N. The full InChI is InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-15-13-32-23(18-5-4-6-20(29)22(18)30)27(15)19-8-7-16(28)11-21(19)33(24(27)36)25(37)31-10-9-17(35)14-34/h4-8,11,15,17,23,32,34-35H,9-10,12-14H2,1-3H3,(H,31,37)/t15-,17-,23-,27-/m0/s1.
What are the key properties of (2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide?
(2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 552.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,4'R)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 67377208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).