2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C31H37F2N3O8 — CID 91427186

IUPAC2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCN(C)C(=O)C(Cc1cc(OC(=O)CC(O)(CC(=O)O)C(=O)O)ccc1F)CN1CCC2(CC1)CN(C)c1ccc(F)cc12
InChIInChI=1S/C31H37F2N3O8/c1-34(2)28(40)20(17-36-10-8-30(9-11-36)18-35(3)25-7-4-21(32)14-23(25)30)12-19-13-22(5-6-24(19)33)44-27(39)16-31(43,29(41)42)15-26(37)38/h4-7,13-14,20,43H,8-12,15-18H2,1-3H3,(H,37,38)(H,41,42)
InChIKeyFEUIEDREHJZING-UHFFFAOYSA-N
MW617.65 g/mol
LogP2.28
Rot. Bonds11

About 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 91427186) has the molecular formula C31H37F2N3O8 and a molecular weight of 617.65 g/mol. Its IUPAC name is 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID91427186
Molecular FormulaC31H37F2N3O8
Molecular Weight617.65 g/mol
Exact Mass617.25
IUPAC Name2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCN(C)C(=O)C(Cc1cc(OC(=O)CC(O)(CC(=O)O)C(=O)O)ccc1F)CN1CCC2(CC1)CN(C)c1ccc(F)cc12
InChIInChI=1S/C31H37F2N3O8/c1-34(2)28(40)20(17-36-10-8-30(9-11-36)18-35(3)25-7-4-21(32)14-23(25)30)12-19-13-22(5-6-24(19)33)44-27(39)16-31(43,29(41)42)15-26(37)38/h4-7,13-14,20,43H,8-12,15-18H2,1-3H3,(H,37,38)(H,41,42)
InChIKeyFEUIEDREHJZING-UHFFFAOYSA-N
XLogP2.28
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 91427186) is 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is CN(C)C(=O)C(Cc1cc(OC(=O)CC(O)(CC(=O)O)C(=O)O)ccc1F)CN1CCC2(CC1)CN(C)c1ccc(F)cc12.
What is the InChIKey of 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is FEUIEDREHJZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O8/c1-34(2)28(40)20(17-36-10-8-30(9-11-36)18-35(3)25-7-4-21(32)14-23(25)30)12-19-13-22(5-6-24(19)33)44-27(39)16-31(43,29(41)42)15-26(37)38/h4-7,13-14,20,43H,8-12,15-18H2,1-3H3,(H,37,38)(H,41,42).
What are the key properties of 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 617.65 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 91427186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).