2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

C21H18ClN3O6 — CID 58017100

IUPAC2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESCOc1ccnc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1C
InChIInChI=1S/C21H18ClN3O6/c1-11-14(23-6-5-16(11)31-2)9-25-17(26)8-21(20(25)30)13-7-12(22)3-4-15(13)24(19(21)29)10-18(27)28/h3-7H,8-10H2,1-2H3,(H,27,28)
InChIKeyWBTUGPRALHNURF-UHFFFAOYSA-N
MW443.84 g/mol
LogP1.68
Rot. Bonds5

About 2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (PubChem CID 58017100) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is 2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
PubChem CID58017100
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC Name2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESCOc1ccnc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1C
InChIInChI=1S/C21H18ClN3O6/c1-11-14(23-6-5-16(11)31-2)9-25-17(26)8-21(20(25)30)13-7-12(22)3-4-15(13)24(19(21)29)10-18(27)28/h3-7H,8-10H2,1-2H3,(H,27,28)
InChIKeyWBTUGPRALHNURF-UHFFFAOYSA-N
XLogP1.68
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949301
2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15950188
2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949481
2-[(3S)-5-chloro-1'-[(3-chlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949678
2-[5-chloro-1'-[(2,4-difluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949680
2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15950022
2-[5-chloro-1'-[(1-methylbenzotriazol-5-yl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949760
tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate
CID 24828993
2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 143335585
1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
CID 123842942
1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
CID 44530426
2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 160820013

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (CID 58017100) is 2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is COc1ccnc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1C.
What is the InChIKey of 2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The InChIKey is WBTUGPRALHNURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-11-14(23-6-5-16(11)31-2)9-25-17(26)8-21(20(25)30)13-7-12(22)3-4-15(13)24(19(21)29)10-18(27)28/h3-7H,8-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid has a molecular weight of 443.84 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is sourced from PubChem (CID 58017100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).