1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one

C21H21FN4O2 — CID 145438917

IUPAC1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
SMILES[H]/N=C/C(=C\N)c1ccc(N2CCC3(Cc4c(F)cc(OC)cc4N3)C2=O)cc1
InChIInChI=1S/C21H21FN4O2/c1-28-16-8-18(22)17-10-21(25-19(17)9-16)6-7-26(20(21)27)15-4-2-13(3-5-15)14(11-23)12-24/h2-5,8-9,11-12,23,25H,6-7,10,24H2,1H3/b14-12+,23-11+
InChIKeyNPNXMNGZENRIAK-VDEITYQCSA-N
MW380.42 g/mol
LogP2.93
Rot. Bonds4

About 1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one

1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one (PubChem CID 145438917) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
PubChem CID145438917
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
SMILES[H]/N=C/C(=C\N)c1ccc(N2CCC3(Cc4c(F)cc(OC)cc4N3)C2=O)cc1
InChIInChI=1S/C21H21FN4O2/c1-28-16-8-18(22)17-10-21(25-19(17)9-16)6-7-26(20(21)27)15-4-2-13(3-5-15)14(11-23)12-24/h2-5,8-9,11-12,23,25H,6-7,10,24H2,1H3/b14-12+,23-11+
InChIKeyNPNXMNGZENRIAK-VDEITYQCSA-N
XLogP2.93
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
The IUPAC name of 1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one (CID 145438917) is 1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one.
What is the SMILES notation for 1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
The canonical SMILES for 1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(Cc4c(F)cc(OC)cc4N3)C2=O)cc1.
What is the InChIKey of 1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
The InChIKey is NPNXMNGZENRIAK-VDEITYQCSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-28-16-8-18(22)17-10-21(25-19(17)9-16)6-7-26(20(21)27)15-4-2-13(3-5-15)14(11-23)12-24/h2-5,8-9,11-12,23,25H,6-7,10,24H2,1H3/b14-12+,23-11+.
What are the key properties of 1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one has a molecular weight of 380.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 145438917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).