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

C23H27N5O3 — CID 166623015

IUPAC(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc([C@@H]2N(C(=O)CN3CCCCCC3=O)CC[C@]23C(=O)Nc2ccccc23)cn1
InChIInChI=1S/C23H27N5O3/c1-26-14-16(13-24-26)21-23(17-7-4-5-8-18(17)25-22(23)31)10-12-28(21)20(30)15-27-11-6-2-3-9-19(27)29/h4-5,7-8,13-14,21H,2-3,6,9-12,15H2,1H3,(H,25,31)/t21-,23+/m0/s1
InChIKeyKVZZVAASOAFBSN-JTHBVZDNSA-N
MW421.50 g/mol
LogP1.99
Rot. Bonds3

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

(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166623015) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166623015
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc([C@@H]2N(C(=O)CN3CCCCCC3=O)CC[C@]23C(=O)Nc2ccccc23)cn1
InChIInChI=1S/C23H27N5O3/c1-26-14-16(13-24-26)21-23(17-7-4-5-8-18(17)25-22(23)31)10-12-28(21)20(30)15-27-11-6-2-3-9-19(27)29/h4-5,7-8,13-14,21H,2-3,6,9-12,15H2,1H3,(H,25,31)/t21-,23+/m0/s1
InChIKeyKVZZVAASOAFBSN-JTHBVZDNSA-N
XLogP1.99
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.99
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)-1'-[2-(1-methylpiperidin-4-yl)acetyl]-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166621450
(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
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
1'-(2-methylpyrazole-3-carbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166613772
(2'S,3R)-1'-[4-(2-oxopyrrolidin-1-yl)butanoyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166621734
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
(2'S,3R)-2'-phenyl-1'-(2-pyrrolidin-1-ylacetyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612829
2'-(1-methylpyrazol-4-yl)-1'-(1,3-thiazole-5-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166615505
(2'S,3R)-1'-(5-chloropyridine-3-carbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166619982

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (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) is (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is Cn1cc([C@@H]2N(C(=O)CN3CCCCCC3=O)CC[C@]23C(=O)Nc2ccccc23)cn1.
What is the InChIKey of (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is KVZZVAASOAFBSN-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-26-14-16(13-24-26)21-23(17-7-4-5-8-18(17)25-22(23)31)10-12-28(21)20(30)15-27-11-6-2-3-9-19(27)29/h4-5,7-8,13-14,21H,2-3,6,9-12,15H2,1H3,(H,25,31)/t21-,23+/m0/s1.
What are the key properties of (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 421.50 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166623015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).