(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one

C23H23Cl2FN2O2 — CID 138646707

IUPAC(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCC1CC1CN1[C@@H](CO)C[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C23H23Cl2FN2O2/c1-12-7-13(12)10-28-15(11-29)9-18(16-3-2-4-19(25)21(16)26)23(28)17-6-5-14(24)8-20(17)27-22(23)30/h2-6,8,12-13,15,18,29H,7,9-11H2,1H3,(H,27,30)/t12?,13?,15-,18-,23-/m1/s1
InChIKeyAJIKJRDBJGHZSN-BUVVWVRWSA-N
MW449.35 g/mol
LogP4.79
Rot. Bonds4

About (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 138646707) has the molecular formula C23H23Cl2FN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID138646707
Molecular FormulaC23H23Cl2FN2O2
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCC1CC1CN1[C@@H](CO)C[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C23H23Cl2FN2O2/c1-12-7-13(12)10-28-15(11-29)9-18(16-3-2-4-19(25)21(16)26)23(28)17-6-5-14(24)8-20(17)27-22(23)30/h2-6,8,12-13,15,18,29H,7,9-11H2,1H3,(H,27,30)/t12?,13?,15-,18-,23-/m1/s1
InChIKeyAJIKJRDBJGHZSN-BUVVWVRWSA-N
XLogP4.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one with MolForge

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Related Compounds

(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 138646527
(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'S,4'S,5'R)-4'-amino-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[(1S)-1-hydroxyethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130381341
methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate
CID 130381250
(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 154999395
(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclohexylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130376372
methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate
CID 146426316
(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one
CID 118439667
(3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130381393
methyl 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoate
CID 162651173
2-[[(3R,3'aR,6'R,6'aR)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 118439650
(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

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 138646707) is (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one is CC1CC1CN1[C@@H](CO)C[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is AJIKJRDBJGHZSN-BUVVWVRWSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O2/c1-12-7-13(12)10-28-15(11-29)9-18(16-3-2-4-19(25)21(16)26)23(28)17-6-5-14(24)8-20(17)27-22(23)30/h2-6,8,12-13,15,18,29H,7,9-11H2,1H3,(H,27,30)/t12?,13?,15-,18-,23-/m1/s1.
What are the key properties of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 449.35 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 138646707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).