2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid

C29H33ClFN3O8 — CID 69264963

IUPAC2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCN1C(=O)C2(CCN(CC(CNC(=O)CC(O)(CC(=O)O)C(=O)O)Cc3cc(O)ccc3Cl)CC2)c2cc(F)ccc21
InChIInChI=1S/C29H33ClFN3O8/c1-33-23-5-2-19(31)12-21(23)28(26(33)39)6-8-34(9-7-28)16-17(10-18-11-20(35)3-4-22(18)30)15-32-24(36)13-29(42,27(40)41)14-25(37)38/h2-5,11-12,17,35,42H,6-10,13-16H2,1H3,(H,32,36)(H,37,38)(H,40,41)
InChIKeySAKJWGCJKPECHN-UHFFFAOYSA-N
MW606.05 g/mol
LogP2.15
Rot. Bonds11

About 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 69264963) has the molecular formula C29H33ClFN3O8 and a molecular weight of 606.05 g/mol. Its IUPAC name is 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID69264963
Molecular FormulaC29H33ClFN3O8
Molecular Weight606.05 g/mol
Exact Mass605.19
IUPAC Name2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCN1C(=O)C2(CCN(CC(CNC(=O)CC(O)(CC(=O)O)C(=O)O)Cc3cc(O)ccc3Cl)CC2)c2cc(F)ccc21
InChIInChI=1S/C29H33ClFN3O8/c1-33-23-5-2-19(31)12-21(23)28(26(33)39)6-8-34(9-7-28)16-17(10-18-11-20(35)3-4-22(18)30)15-32-24(36)13-29(42,27(40)41)14-25(37)38/h2-5,11-12,17,35,42H,6-10,13-16H2,1H3,(H,32,36)(H,37,38)(H,40,41)
InChIKeySAKJWGCJKPECHN-UHFFFAOYSA-N
XLogP2.15
TPSA167.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.05
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-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-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 69264963) is 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid is CN1C(=O)C2(CCN(CC(CNC(=O)CC(O)(CC(=O)O)C(=O)O)Cc3cc(O)ccc3Cl)CC2)c2cc(F)ccc21.
What is the InChIKey of 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is SAKJWGCJKPECHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O8/c1-33-23-5-2-19(31)12-21(23)28(26(33)39)6-8-34(9-7-28)16-17(10-18-11-20(35)3-4-22(18)30)15-32-24(36)13-29(42,27(40)41)14-25(37)38/h2-5,11-12,17,35,42H,6-10,13-16H2,1H3,(H,32,36)(H,37,38)(H,40,41).
What are the key properties of 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 606.05 g/mol, XLogP of 2.15, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 69264963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).