(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride

C29H30Cl3FN2O4S — CID 161401124

IUPAC(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride
SMILESCl.O=C(CCC[C@H](O)CO)[C@@H]1N[C@H](CCc2ccsc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C29H29Cl2FN2O4S.ClH/c30-18-4-1-3-17(11-18)26-27(24(37)6-2-5-19(36)14-35)34-25(8-7-16-9-10-39-15-16)29(26)20-12-22(32)21(31)13-23(20)33-28(29)38;/h1,3-4,9-13,15,19,25-27,34-36H,2,5-8,14H2,(H,33,38);1H/t19-,25+,26-,27-,29-;/m0./s1
InChIKeyDYRNBEUOXGVMLA-IAIHOSISSA-N
MW627.99 g/mol
LogP5.66
Rot. Bonds10

About (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride

(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride (PubChem CID 161401124) has the molecular formula C29H30Cl3FN2O4S and a molecular weight of 627.99 g/mol. Its IUPAC name is (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride.

Molecular Properties

Compound Name(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride
PubChem CID161401124
Molecular FormulaC29H30Cl3FN2O4S
Molecular Weight627.99 g/mol
Exact Mass626.10
IUPAC Name(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride
SMILESCl.O=C(CCC[C@H](O)CO)[C@@H]1N[C@H](CCc2ccsc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C29H29Cl2FN2O4S.ClH/c30-18-4-1-3-17(11-18)26-27(24(37)6-2-5-19(36)14-35)34-25(8-7-16-9-10-39-15-16)29(26)20-12-22(32)21(31)13-23(20)33-28(29)38;/h1,3-4,9-13,15,19,25-27,34-36H,2,5-8,14H2,(H,33,38);1H/t19-,25+,26-,27-,29-;/m0./s1
InChIKeyDYRNBEUOXGVMLA-IAIHOSISSA-N
XLogP5.66
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.99
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride with MolForge

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Related Compounds

(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride
CID 159203324
(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluoro-5'-[4-(4-methylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123157132
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 24998824
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 25000760
3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride
CID 159212272
(2'R,3S,3'R,5'R)-6-chloro-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-3'-(3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59343764
(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69498011
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 58254358
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(5-hydroxypentyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70308633
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(cyclopentylmethyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride
CID 157191898
(2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 118680353
6-chloro-5'-(3-chlorophenyl)-N-(3,4-dihydroxybutyl)-5-fluoro-2',2'-dimethyl-2-oxospiro[1H-indole-3,4'-3,3a,5,6-tetrahydropyrrolo[1,2-b][1,2]oxazole]-6'-carboxamide
CID 123627814

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride?
The IUPAC name of (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride (CID 161401124) is (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride.
What is the SMILES notation for (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride?
The canonical SMILES for (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride is Cl.O=C(CCC[C@H](O)CO)[C@@H]1N[C@H](CCc2ccsc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride?
The InChIKey is DYRNBEUOXGVMLA-IAIHOSISSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O4S.ClH/c30-18-4-1-3-17(11-18)26-27(24(37)6-2-5-19(36)14-35)34-25(8-7-16-9-10-39-15-16)29(26)20-12-22(32)21(31)13-23(20)33-28(29)38;/h1,3-4,9-13,15,19,25-27,34-36H,2,5-8,14H2,(H,33,38);1H/t19-,25+,26-,27-,29-;/m0./s1.
What are the key properties of (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride?
(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride has a molecular weight of 627.99 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride is sourced from PubChem (CID 161401124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).