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

C31H36FN3O9 — CID 91218867

IUPAC2-[2-[3-[3-(dimethylamino)-2-[(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)c1ccccc12
InChIInChI=1S/C31H36FN3O9/c1-33(2)27(39)20(18-35-12-10-30(11-13-35)22-6-4-5-7-24(22)34(3)28(30)40)14-19-15-21(8-9-23(19)32)44-26(38)17-31(43,29(41)42)16-25(36)37/h4-9,15,20,43H,10-14,16-18H2,1-3H3,(H,36,37)(H,41,42)
InChIKeyWQUGDMJDAIAPOR-UHFFFAOYSA-N
MW613.64 g/mol
LogP1.67
Rot. Bonds11

About 2-[2-[3-[3-(dimethylamino)-2-[(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-[(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 91218867) has the molecular formula C31H36FN3O9 and a molecular weight of 613.64 g/mol. Its IUPAC name is 2-[2-[3-[3-(dimethylamino)-2-[(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-[(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID91218867
Molecular FormulaC31H36FN3O9
Molecular Weight613.64 g/mol
Exact Mass613.24
IUPAC Name2-[2-[3-[3-(dimethylamino)-2-[(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)c1ccccc12
InChIInChI=1S/C31H36FN3O9/c1-33(2)27(39)20(18-35-12-10-30(11-13-35)22-6-4-5-7-24(22)34(3)28(30)40)14-19-15-21(8-9-23(19)32)44-26(38)17-31(43,29(41)42)16-25(36)37/h4-9,15,20,43H,10-14,16-18H2,1-3H3,(H,36,37)(H,41,42)
InChIKeyWQUGDMJDAIAPOR-UHFFFAOYSA-N
XLogP1.67
TPSA164.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.64
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-(dimethylamino)-2-[(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-[(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 91218867) is 2-[2-[3-[3-(dimethylamino)-2-[(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-[(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-[(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)c1ccccc12.
What is the InChIKey of 2-[2-[3-[3-(dimethylamino)-2-[(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)methyl]-3-oxopropyl]-4-fluorophenoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is WQUGDMJDAIAPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O9/c1-33(2)27(39)20(18-35-12-10-30(11-13-35)22-6-4-5-7-24(22)34(3)28(30)40)14-19-15-21(8-9-23(19)32)44-26(38)17-31(43,29(41)42)16-25(36)37/h4-9,15,20,43H,10-14,16-18H2,1-3H3,(H,36,37)(H,41,42).
What are the key properties of 2-[2-[3-[3-(dimethylamino)-2-[(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-[(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 613.64 g/mol, XLogP of 1.67, 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-[(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 91218867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).