(3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile

C25H23N3O4 — CID 102429539

IUPAC(3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile
SMILESCCc1ccc2occ([C@@H](O)[C@@]3(C#N)CCN(C)[C@@]34C(=O)Nc3ccccc34)c(=O)c2c1
InChIInChI=1S/C25H23N3O4/c1-3-15-8-9-20-16(12-15)21(29)17(13-32-20)22(30)24(14-26)10-11-28(2)25(24)18-6-4-5-7-19(18)27-23(25)31/h4-9,12-13,22,30H,3,10-11H2,1-2H3,(H,27,31)/t22-,24+,25+/m1/s1
InChIKeyVLDFOQYSZXLTJQ-VJTSUQJLSA-N
MW429.48 g/mol
LogP3.08
Rot. Bonds3

About (3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile

(3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile (PubChem CID 102429539) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile.

Molecular Properties

Compound Name(3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile
PubChem CID102429539
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile
SMILESCCc1ccc2occ([C@@H](O)[C@@]3(C#N)CCN(C)[C@@]34C(=O)Nc3ccccc34)c(=O)c2c1
InChIInChI=1S/C25H23N3O4/c1-3-15-8-9-20-16(12-15)21(29)17(13-32-20)22(30)24(14-26)10-11-28(2)25(24)18-6-4-5-7-19(18)27-23(25)31/h4-9,12-13,22,30H,3,10-11H2,1-2H3,(H,27,31)/t22-,24+,25+/m1/s1
InChIKeyVLDFOQYSZXLTJQ-VJTSUQJLSA-N
XLogP3.08
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,3'R)-3'-[(S)-hydroxy-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile
CID 71662860
3-(aminomethyl)-6-ethylchromen-4-one
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1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
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ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
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2-(5-ethyl-1-benzofuran-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
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1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
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2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile
CID 11658413

Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile?
The IUPAC name of (3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile (CID 102429539) is (3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile.
What is the SMILES notation for (3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile?
The canonical SMILES for (3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile is CCc1ccc2occ([C@@H](O)[C@@]3(C#N)CCN(C)[C@@]34C(=O)Nc3ccccc34)c(=O)c2c1.
What is the InChIKey of (3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile?
The InChIKey is VLDFOQYSZXLTJQ-VJTSUQJLSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-3-15-8-9-20-16(12-15)21(29)17(13-32-20)22(30)24(14-26)10-11-28(2)25(24)18-6-4-5-7-19(18)27-23(25)31/h4-9,12-13,22,30H,3,10-11H2,1-2H3,(H,27,31)/t22-,24+,25+/m1/s1.
What are the key properties of (3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile?
(3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile has a molecular weight of 429.48 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-3'-[(S)-(6-ethyl-4-oxochromen-3-yl)-hydroxymethyl]-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonitrile is sourced from PubChem (CID 102429539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).