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

C23H29N5O2 — CID 166621450

IUPAC(2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCN1CCC(CC(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C23H29N5O2/c1-26-10-7-16(8-11-26)13-20(29)28-12-9-23(21(28)17-14-24-27(2)15-17)18-5-3-4-6-19(18)25-22(23)30/h3-6,14-16,21H,7-13H2,1-2H3,(H,25,30)/t21-,23+/m0/s1
InChIKeyLWSITYZIWLDVDA-JTHBVZDNSA-N
MW407.52 g/mol
LogP2.32
Rot. Bonds3

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

(2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166621450) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166621450
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCN1CCC(CC(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C23H29N5O2/c1-26-10-7-16(8-11-26)13-20(29)28-12-9-23(21(28)17-14-24-27(2)15-17)18-5-3-4-6-19(18)25-22(23)30/h3-6,14-16,21H,7-13H2,1-2H3,(H,25,30)/t21-,23+/m0/s1
InChIKeyLWSITYZIWLDVDA-JTHBVZDNSA-N
XLogP2.32
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166615777
(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(2-pyrazol-1-ylacetyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166619612
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'-(3-methoxyphenyl)-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166623666
(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[3-(2-methylpyrazol-3-yl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166618955
1'-(cyclohexanecarbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
CID 171322445
1'-(2-imidazol-1-ylacetyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166614143
(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166623015
1'-(2-methylpyrazole-3-carbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166613772
formic acid;(2'S,3R)-1'-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 171709606
1'-(2-cyclobutylacetyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166621931

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166621450) is (2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is CN1CCC(CC(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2cnn(C)c2)CC1.
What is the InChIKey of (2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is LWSITYZIWLDVDA-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-26-10-7-16(8-11-26)13-20(29)28-12-9-23(21(28)17-14-24-27(2)15-17)18-5-3-4-6-19(18)25-22(23)30/h3-6,14-16,21H,7-13H2,1-2H3,(H,25,30)/t21-,23+/m0/s1.
What are the key properties of (2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 407.52 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166621450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).