(2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

C23H23N5O3 — CID 166613922

IUPAC(2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCOc1cccc([C@@H]2N(C(=O)CCn3cnnc3)CC[C@]23C(=O)Nc2ccccc23)c1
InChIInChI=1S/C23H23N5O3/c1-31-17-6-4-5-16(13-17)21-23(18-7-2-3-8-19(18)26-22(23)30)10-12-28(21)20(29)9-11-27-14-24-25-15-27/h2-8,13-15,21H,9-12H2,1H3,(H,26,30)/t21-,23+/m0/s1
InChIKeyWWKYUOFUOUPANV-JTHBVZDNSA-N
MW417.47 g/mol
LogP2.54
Rot. Bonds5

About (2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166613922) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166613922
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCOc1cccc([C@@H]2N(C(=O)CCn3cnnc3)CC[C@]23C(=O)Nc2ccccc23)c1
InChIInChI=1S/C23H23N5O3/c1-31-17-6-4-5-16(13-17)21-23(18-7-2-3-8-19(18)26-22(23)30)10-12-28(21)20(29)9-11-27-14-24-25-15-27/h2-8,13-15,21H,9-12H2,1H3,(H,26,30)/t21-,23+/m0/s1
InChIKeyWWKYUOFUOUPANV-JTHBVZDNSA-N
XLogP2.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2'S,3R)-2'-(3-methoxyphenyl)-1'-(3-methylsulfonylpropanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612858
(2'S,3R)-2'-(3-methoxyphenyl)-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166623666
(2'S,3R)-2'-(3-methoxyphenyl)-1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166613597
(2'S,3R)-1'-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166616757
(2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
CID 171324971
1'-[3-(3-methylpyrazol-1-yl)propanoyl]-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166614030
1'-(3-cyclopropylpropanoyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612449
N-[3-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-3-oxopropyl]acetamide
CID 166612735
methyl 5-[2'-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-5-oxopentanoate
CID 166614253
(2'S,3R)-2'-(4-fluorophenyl)-1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166622291
(2'S,3R)-1'-[4-(2-oxopyrrolidin-1-yl)butanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166621734
1'-(2-ethoxyacetyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166615107

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166613922) is (2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is COc1cccc([C@@H]2N(C(=O)CCn3cnnc3)CC[C@]23C(=O)Nc2ccccc23)c1.
What is the InChIKey of (2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is WWKYUOFUOUPANV-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-31-17-6-4-5-16(13-17)21-23(18-7-2-3-8-19(18)26-22(23)30)10-12-28(21)20(29)9-11-27-14-24-25-15-27/h2-8,13-15,21H,9-12H2,1H3,(H,26,30)/t21-,23+/m0/s1.
What are the key properties of (2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 417.47 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-(3-methoxyphenyl)-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166613922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).