(3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C20H18BrClFN3O — CID 138646578

IUPAC(3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2cc(Cl)ccc2C12[C@@H](c1ccnc(Br)c1F)CCN2CC1CC1
InChIInChI=1S/C20H18BrClFN3O/c21-18-17(23)13(5-7-24-18)14-6-8-26(10-11-1-2-11)20(14)15-4-3-12(22)9-16(15)25-19(20)27/h3-5,7,9,11,14H,1-2,6,8,10H2,(H,25,27)/t14-,20?/m1/s1
InChIKeyZMRUDYHKLIVRAD-QMRFKDRMSA-N
MW450.74 g/mol
LogP4.68
Rot. Bonds3

About (3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 138646578) has the molecular formula C20H18BrClFN3O and a molecular weight of 450.74 g/mol. Its IUPAC name is (3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID138646578
Molecular FormulaC20H18BrClFN3O
Molecular Weight450.74 g/mol
Exact Mass449.03
IUPAC Name(3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2cc(Cl)ccc2C12[C@@H](c1ccnc(Br)c1F)CCN2CC1CC1
InChIInChI=1S/C20H18BrClFN3O/c21-18-17(23)13(5-7-24-18)14-6-8-26(10-11-1-2-11)20(14)15-4-3-12(22)9-16(15)25-19(20)27/h3-5,7,9,11,14H,1-2,6,8,10H2,(H,25,27)/t14-,20?/m1/s1
InChIKeyZMRUDYHKLIVRAD-QMRFKDRMSA-N
XLogP4.68
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.74
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione
CID 118641409
(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
(3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
CID 118447659
(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
(3S,5'R)-6-chloro-5'-(3-chlorophenyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,6'-piperidine]-2,2'-dione;(3R,5'S)-6-chloro-5'-(3-chlorophenyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,6'-piperidine]-2,2'-dione
CID 157263978
(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
4-[(3S,3'S,3'aS,5'S,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,2'-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[3,2-b]pyridine]-5'-yl]benzoic acid
CID 118439594
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-12'-methoxy-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid;methane
CID 161046361
4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid
CID 148893007
2-[(3R,3'R,5'R)-6-chloro-5'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,2'-dioxospiro[1H-indole-3,6'-piperidine]-3'-yl]acetic acid
CID 67999286
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264131
methane;methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-nitrobenzoate
CID 157287980

Frequently Asked Questions

What is the IUPAC name of (3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 138646578) is (3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is O=C1Nc2cc(Cl)ccc2C12[C@@H](c1ccnc(Br)c1F)CCN2CC1CC1.
What is the InChIKey of (3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is ZMRUDYHKLIVRAD-QMRFKDRMSA-N. The full InChI is InChI=1S/C20H18BrClFN3O/c21-18-17(23)13(5-7-24-18)14-6-8-26(10-11-1-2-11)20(14)15-4-3-12(22)9-16(15)25-19(20)27/h3-5,7,9,11,14H,1-2,6,8,10H2,(H,25,27)/t14-,20?/m1/s1.
What are the key properties of (3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 450.74 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 138646578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).