(2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid

C26H26N4O5 — CID 171324971

IUPAC(2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
SMILESCCc1ncc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2cccc(OC)c2)cn1.O=CO
InChIInChI=1S/C25H24N4O3.CH2O2/c1-3-21-26-14-17(15-27-21)23(30)29-12-11-25(19-9-4-5-10-20(19)28-24(25)31)22(29)16-7-6-8-18(13-16)32-2;2-1-3/h4-10,13-15,22H,3,11-12H2,1-2H3,(H,28,31);1H,(H,2,3)/t22-,25+;/m0./s1
InChIKeyHJHIVZWPCNFCNE-RKGTXJDOSA-N
MW474.52 g/mol
LogP3.23
Rot. Bonds4

About (2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid

(2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid (PubChem CID 171324971) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid.

Molecular Properties

Compound Name(2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
PubChem CID171324971
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name(2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
SMILESCCc1ncc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2cccc(OC)c2)cn1.O=CO
InChIInChI=1S/C25H24N4O3.CH2O2/c1-3-21-26-14-17(15-27-21)23(30)29-12-11-25(19-9-4-5-10-20(19)28-24(25)31)22(29)16-7-6-8-18(13-16)32-2;2-1-3/h4-10,13-15,22H,3,11-12H2,1-2H3,(H,28,31);1H,(H,2,3)/t22-,25+;/m0./s1
InChIKeyHJHIVZWPCNFCNE-RKGTXJDOSA-N
XLogP3.23
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(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'R,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
CID 171711902
(2'S,3R)-2'-(3-methoxyphenyl)-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166623666
formic acid;1'-[2-(methylamino)pyrimidine-5-carbonyl]-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 171325696
(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
(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-(2-methyl-1,3-thiazol-4-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166613597
methyl 5-(2-oxo-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl)pyridine-3-carboxylate
CID 166620043
1'-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166622722
1'-(2,6-dimethylpyridine-4-carbonyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166615130
formic acid;1'-(5-methyl-1H-pyrazole-3-carbonyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 171324963
1'-(2-oxo-1H-pyridine-4-carbonyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166613092

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?
The IUPAC name of (2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid (CID 171324971) is (2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid.
What is the SMILES notation for (2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?
The canonical SMILES for (2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid is CCc1ncc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2cccc(OC)c2)cn1.O=CO.
What is the InChIKey of (2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?
The InChIKey is HJHIVZWPCNFCNE-RKGTXJDOSA-N. The full InChI is InChI=1S/C25H24N4O3.CH2O2/c1-3-21-26-14-17(15-27-21)23(30)29-12-11-25(19-9-4-5-10-20(19)28-24(25)31)22(29)16-7-6-8-18(13-16)32-2;2-1-3/h4-10,13-15,22H,3,11-12H2,1-2H3,(H,28,31);1H,(H,2,3)/t22-,25+;/m0./s1.
What are the key properties of (2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?
(2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid has a molecular weight of 474.52 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-(2-ethylpyrimidine-5-carbonyl)-2'-(3-methoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid is sourced from PubChem (CID 171324971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).