(3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one

C22H21ClFN3O — CID 118447659

IUPAC(3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
SMILESC=Cc1cccc([C@H]2CCN(CC3CC3)C23C(=O)Nc2nc(Cl)ccc23)c1F
InChIInChI=1S/C22H21ClFN3O/c1-2-14-4-3-5-15(19(14)24)16-10-11-27(12-13-6-7-13)22(16)17-8-9-18(23)25-20(17)26-21(22)28/h2-5,8-9,13,16H,1,6-7,10-12H2,(H,25,26,28)/t16-,22?/m1/s1
InChIKeyDFWNLKJZWOPPCI-XESZBRCGSA-N
MW397.88 g/mol
LogP4.56
Rot. Bonds4

About (3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one

(3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one (PubChem CID 118447659) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is (3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
PubChem CID118447659
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name(3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
SMILESC=Cc1cccc([C@H]2CCN(CC3CC3)C23C(=O)Nc2nc(Cl)ccc23)c1F
InChIInChI=1S/C22H21ClFN3O/c1-2-14-4-3-5-15(19(14)24)16-10-11-27(12-13-6-7-13)22(16)17-8-9-18(23)25-20(17)26-21(22)28/h2-5,8-9,13,16H,1,6-7,10-12H2,(H,25,26,28)/t16-,22?/m1/s1
InChIKeyDFWNLKJZWOPPCI-XESZBRCGSA-N
XLogP4.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.56
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'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
CID 130376385
(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
CID 118439512
(3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 138646578
CID 88931127
CID 88931127
CID 157386893
CID 157386893
CID 159561133
CID 159561133
(2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
CID 161472624
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
CID 129028761
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate;methane
CID 161109507
(2R,3R,3aS,6aR)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
CID 118641562
methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(2-methylpropyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
CID 155456006
4-[(5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoic acid
CID 88924886

Frequently Asked Questions

What is the IUPAC name of (3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
The IUPAC name of (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) is (3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one is C=Cc1cccc([C@H]2CCN(CC3CC3)C23C(=O)Nc2nc(Cl)ccc23)c1F.
What is the InChIKey of (3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
The InChIKey is DFWNLKJZWOPPCI-XESZBRCGSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c1-2-14-4-3-5-15(19(14)24)16-10-11-27(12-13-6-7-13)22(16)17-8-9-18(23)25-20(17)26-21(22)28/h2-5,8-9,13,16H,1,6-7,10-12H2,(H,25,26,28)/t16-,22?/m1/s1.
What are the key properties of (3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
(3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one has a molecular weight of 397.88 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 118447659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).