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

C26H28Cl2FN3O5 — CID 123627814

IUPAC6-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
SMILESCC1(C)CC2N(O1)C(C(=O)NCCC(O)CO)C(c1cccc(Cl)c1)C21C(=O)Nc2cc(Cl)c(F)cc21
InChIInChI=1S/C26H28Cl2FN3O5/c1-25(2)11-20-26(16-9-18(29)17(28)10-19(16)31-24(26)36)21(13-4-3-5-14(27)8-13)22(32(20)37-25)23(35)30-7-6-15(34)12-33/h3-5,8-10,15,20-22,33-34H,6-7,11-12H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyCOLLFSQAHKQUNA-UHFFFAOYSA-N
MW552.43 g/mol
LogP3.13
Rot. Bonds6

About 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

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 (PubChem CID 123627814) has the molecular formula C26H28Cl2FN3O5 and a molecular weight of 552.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID123627814
Molecular FormulaC26H28Cl2FN3O5
Molecular Weight552.43 g/mol
Exact Mass551.14
IUPAC Name6-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
SMILESCC1(C)CC2N(O1)C(C(=O)NCCC(O)CO)C(c1cccc(Cl)c1)C21C(=O)Nc2cc(Cl)c(F)cc21
InChIInChI=1S/C26H28Cl2FN3O5/c1-25(2)11-20-26(16-9-18(29)17(28)10-19(16)31-24(26)36)21(13-4-3-5-14(27)8-13)22(32(20)37-25)23(35)30-7-6-15(34)12-33/h3-5,8-10,15,20-22,33-34H,6-7,11-12H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyCOLLFSQAHKQUNA-UHFFFAOYSA-N
XLogP3.13
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 58254224
(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,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
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 77487007
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;methane
CID 158159563
[4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane
CID 160867597
(2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 144664031
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-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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC2N(O1)C(C(=O)NCCC(O)CO)C(c1cccc(Cl)c1)C21C(=O)Nc2cc(Cl)c(F)cc21.
What is the InChIKey of 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?
The InChIKey is COLLFSQAHKQUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN3O5/c1-25(2)11-20-26(16-9-18(29)17(28)10-19(16)31-24(26)36)21(13-4-3-5-14(27)8-13)22(32(20)37-25)23(35)30-7-6-15(34)12-33/h3-5,8-10,15,20-22,33-34H,6-7,11-12H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of 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?
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 has a molecular weight of 552.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123627814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).