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

C21H16Cl2FN3O4 — CID 88982641

IUPAC2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-methyl-5-methylidene-2,2'-dioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESC=C1N(Cc2cc(Cl)ccc2F)C(=O)N(C)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C21H16Cl2FN3O4/c1-11-21(15-8-14(23)4-6-17(15)27(19(21)30)10-18(28)29)25(2)20(31)26(11)9-12-7-13(22)3-5-16(12)24/h3-8H,1,9-10H2,2H3,(H,28,29)/t21-/m1/s1
InChIKeyBMKAKRCXGFRJJX-OAQYLSRUSA-N
MW464.28 g/mol
LogP3.84
Rot. Bonds4

About 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

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 (PubChem CID 88982641) has the molecular formula C21H16Cl2FN3O4 and a molecular weight of 464.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-methyl-5-methylidene-2,2'-dioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
PubChem CID88982641
Molecular FormulaC21H16Cl2FN3O4
Molecular Weight464.28 g/mol
Exact Mass463.05
IUPAC Name2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-methyl-5-methylidene-2,2'-dioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESC=C1N(Cc2cc(Cl)ccc2F)C(=O)N(C)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C21H16Cl2FN3O4/c1-11-21(15-8-14(23)4-6-17(15)27(19(21)30)10-18(28)29)25(2)20(31)26(11)9-12-7-13(22)3-5-16(12)24/h3-8H,1,9-10H2,2H3,(H,28,29)/t21-/m1/s1
InChIKeyBMKAKRCXGFRJJX-OAQYLSRUSA-N
XLogP3.84
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-[(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-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 50902747
2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949481
2-[5-chloro-1'-[(2,4-difluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949680
2-[(3S)-5-chloro-3-[[(2,5-difluorophenyl)methyl-methylcarbamoyl]-methylamino]-3-formyl-2-oxoindol-1-yl]acetic acid
CID 88982631
2-(5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 147100074
2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 160820013
tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate
CID 131740397
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-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid
CID 69093073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1N(Cc2cc(Cl)ccc2F)C(=O)N(C)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is BMKAKRCXGFRJJX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O4/c1-11-21(15-8-14(23)4-6-17(15)27(19(21)30)10-18(28)29)25(2)20(31)26(11)9-12-7-13(22)3-5-16(12)24/h3-8H,1,9-10H2,2H3,(H,28,29)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.28 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88982641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).