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

C31H35F2N3O9 — CID 91347908

IUPAC2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methyl-2-oxospiro[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)C(=O)N(C)c1ccc(F)cc12
InChIInChI=1S/C31H35F2N3O9/c1-34(2)27(40)19(17-36-10-8-30(9-11-36)22-14-20(32)4-7-24(22)35(3)28(30)41)12-18-13-21(5-6-23(18)33)45-26(39)16-31(44,29(42)43)15-25(37)38/h4-7,13-14,19,44H,8-12,15-17H2,1-3H3,(H,37,38)(H,42,43)
InChIKeyGJYVQZACVRSSKZ-UHFFFAOYSA-N
MW631.63 g/mol
LogP1.81
Rot. Bonds11

About 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methyl-2-oxospiro[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-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 91347908) has the molecular formula C31H35F2N3O9 and a molecular weight of 631.63 g/mol. Its IUPAC name is 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methyl-2-oxospiro[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-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID91347908
Molecular FormulaC31H35F2N3O9
Molecular Weight631.63 g/mol
Exact Mass631.23
IUPAC Name2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methyl-2-oxospiro[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)C(=O)N(C)c1ccc(F)cc12
InChIInChI=1S/C31H35F2N3O9/c1-34(2)27(40)19(17-36-10-8-30(9-11-36)22-14-20(32)4-7-24(22)35(3)28(30)41)12-18-13-21(5-6-23(18)33)45-26(39)16-31(44,29(42)43)15-25(37)38/h4-7,13-14,19,44H,8-12,15-17H2,1-3H3,(H,37,38)(H,42,43)
InChIKeyGJYVQZACVRSSKZ-UHFFFAOYSA-N
XLogP1.81
TPSA164.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.63
LogP ≤ 51.81
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-methyl-2-oxospiro[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-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 91347908) is 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methyl-2-oxospiro[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-methyl-2-oxospiro[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-methyl-2-oxospiro[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)C(=O)N(C)c1ccc(F)cc12.
What is the InChIKey of 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is GJYVQZACVRSSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O9/c1-34(2)27(40)19(17-36-10-8-30(9-11-36)22-14-20(32)4-7-24(22)35(3)28(30)41)12-18-13-21(5-6-23(18)33)45-26(39)16-31(44,29(42)43)15-25(37)38/h4-7,13-14,19,44H,8-12,15-17H2,1-3H3,(H,37,38)(H,42,43).
What are the key properties of 2-[2-[3-[3-(dimethylamino)-2-[(5-fluoro-1-methyl-2-oxospiro[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-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 631.63 g/mol, XLogP of 1.81, 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-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 91347908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).