(2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C17H18N4O2 — CID 166615777

IUPAC(2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C17H18N4O2/c1-11(22)21-8-7-17(15(21)12-9-18-20(2)10-12)13-5-3-4-6-14(13)19-16(17)23/h3-6,9-10,15H,7-8H2,1-2H3,(H,19,23)/t15-,17+/m0/s1
InChIKeyWUMOGKSIKMVMCR-DOTOQJQBSA-N
MW310.36 g/mol
LogP1.60
Rot. Bonds1

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

(2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166615777) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166615777
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C17H18N4O2/c1-11(22)21-8-7-17(15(21)12-9-18-20(2)10-12)13-5-3-4-6-14(13)19-16(17)23/h3-6,9-10,15H,7-8H2,1-2H3,(H,19,23)/t15-,17+/m0/s1
InChIKeyWUMOGKSIKMVMCR-DOTOQJQBSA-N
XLogP1.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166615777) is (2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is CC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is WUMOGKSIKMVMCR-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11(22)21-8-7-17(15(21)12-9-18-20(2)10-12)13-5-3-4-6-14(13)19-16(17)23/h3-6,9-10,15H,7-8H2,1-2H3,(H,19,23)/t15-,17+/m0/s1.
What are the key properties of (2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 310.36 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166615777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).