(1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C19H21N3O3 — CID 56940710

IUPAC(1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESN#CC1(OC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)CCCCC1
InChIInChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1
InChIKeyVRCMTLQTPNLTIN-DNVCBOLYSA-N
MW339.40 g/mol
LogP2.01
Rot. Bonds2

About (1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

(1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 56940710) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Name(1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID56940710
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESN#CC1(OC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)CCCCC1
InChIInChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1
InChIKeyVRCMTLQTPNLTIN-DNVCBOLYSA-N
XLogP2.01
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of (1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 56940710) is (1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for (1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for (1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is N#CC1(OC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)CCCCC1.
What is the InChIKey of (1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is VRCMTLQTPNLTIN-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1.
What are the key properties of (1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
(1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 56940710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).