2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid

C21H18ClF2N3O5 — CID 88982631

IUPAC2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid
SMILESCN(Cc1cc(F)ccc1F)C(=O)N(C)[C@@]1(C=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C21H18ClF2N3O5/c1-25(9-12-7-14(23)4-5-16(12)24)20(32)26(2)21(11-28)15-8-13(22)3-6-17(15)27(19(21)31)10-18(29)30/h3-8,11H,9-10H2,1-2H3,(H,29,30)/t21-/m1/s1
InChIKeyPZRJXDWIVVINKW-OAQYLSRUSA-N
MW465.84 g/mol
LogP2.63
Rot. Bonds6

About 2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid

2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid (PubChem CID 88982631) has the molecular formula C21H18ClF2N3O5 and a molecular weight of 465.84 g/mol. Its IUPAC name is 2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid
PubChem CID88982631
Molecular FormulaC21H18ClF2N3O5
Molecular Weight465.84 g/mol
Exact Mass465.09
IUPAC Name2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid
SMILESCN(Cc1cc(F)ccc1F)C(=O)N(C)[C@@]1(C=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C21H18ClF2N3O5/c1-25(9-12-7-14(23)4-5-16(12)24)20(32)26(2)21(11-28)15-8-13(22)3-6-17(15)27(19(21)31)10-18(29)30/h3-8,11H,9-10H2,1-2H3,(H,29,30)/t21-/m1/s1
InChIKeyPZRJXDWIVVINKW-OAQYLSRUSA-N
XLogP2.63
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-1'-[(2,4-difluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949680
2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-methyl-5-methylidene-2,2'-dioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 88982642
2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-methyl-5-methylidene-2,2'-dioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 88982641
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-(2,4-difluorophenyl)acetamide
CID 53057392
2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 50902823
2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 160820013
2-(5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 147100074
2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 67497807
2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949301
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-[2-(4-fluorophenyl)propyl]acetamide
CID 110279612
1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181917
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53057407

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid (CID 88982631) is 2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid is CN(Cc1cc(F)ccc1F)C(=O)N(C)[C@@]1(C=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc21.
What is the InChIKey of 2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid?
The InChIKey is PZRJXDWIVVINKW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18ClF2N3O5/c1-25(9-12-7-14(23)4-5-16(12)24)20(32)26(2)21(11-28)15-8-13(22)3-6-17(15)27(19(21)31)10-18(29)30/h3-8,11H,9-10H2,1-2H3,(H,29,30)/t21-/m1/s1.
What are the key properties of 2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid?
2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid has a molecular weight of 465.84 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid is sourced from PubChem (CID 88982631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).