(2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one

C21H28N2O3 — CID 166618240

IUPAC(2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCCC[C@@H]1N(C(=O)C2CCC(O)CC2)CC[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H28N2O3/c1-2-5-18-21(16-6-3-4-7-17(16)22-20(21)26)12-13-23(18)19(25)14-8-10-15(24)11-9-14/h3-4,6-7,14-15,18,24H,2,5,8-13H2,1H3,(H,22,26)/t14?,15?,18-,21-/m0/s1
InChIKeyKFSNSAGIXXRHAV-MCNBGVANSA-N
MW356.47 g/mol
LogP2.83
Rot. Bonds3

About (2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166618240) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166618240
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCCC[C@@H]1N(C(=O)C2CCC(O)CC2)CC[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H28N2O3/c1-2-5-18-21(16-6-3-4-7-17(16)22-20(21)26)12-13-23(18)19(25)14-8-10-15(24)11-9-14/h3-4,6-7,14-15,18,24H,2,5,8-13H2,1H3,(H,22,26)/t14?,15?,18-,21-/m0/s1
InChIKeyKFSNSAGIXXRHAV-MCNBGVANSA-N
XLogP2.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166618240) is (2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one is CCC[C@@H]1N(C(=O)C2CCC(O)CC2)CC[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is KFSNSAGIXXRHAV-MCNBGVANSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-2-5-18-21(16-6-3-4-7-17(16)22-20(21)26)12-13-23(18)19(25)14-8-10-15(24)11-9-14/h3-4,6-7,14-15,18,24H,2,5,8-13H2,1H3,(H,22,26)/t14?,15?,18-,21-/m0/s1.
What are the key properties of (2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 356.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-1'-(4-hydroxycyclohexanecarbonyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166618240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).