1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile

C30H23N5O4 — CID 166436423

IUPAC—
SMILESCC1C([N+](=O)[O-])C2(C(=O)N(Cc3ccccc3)c3ccccc32)C2(C(=O)N(C)c3ccccc32)C1(C#N)C#N
InChIInChI=1S/C30H23N5O4/c1-19-25(35(38)39)29(21-12-6-9-15-24(21)34(26(29)36)16-20-10-4-3-5-11-20)30(28(19,17-31)18-32)22-13-7-8-14-23(22)33(2)27(30)37/h3-15,19,25H,16H2,1-2H3
InChIKeyYKFMTXOTGLUGJQ-UHFFFAOYSA-N
MW517.55 g/mol
LogP3.71
Rot. Bonds3

About 1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile

1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile (PubChem CID 166436423) has the molecular formula C30H23N5O4 and a molecular weight of 517.55 g/mol.

Molecular Properties

Compound Name1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
PubChem CID166436423
Molecular FormulaC30H23N5O4
Molecular Weight517.55 g/mol
Exact Mass517.18
IUPAC Name—
SMILESCC1C([N+](=O)[O-])C2(C(=O)N(Cc3ccccc3)c3ccccc32)C2(C(=O)N(C)c3ccccc32)C1(C#N)C#N
InChIInChI=1S/C30H23N5O4/c1-19-25(35(38)39)29(21-12-6-9-15-24(21)34(26(29)36)16-20-10-4-3-5-11-20)30(28(19,17-31)18-32)22-13-7-8-14-23(22)33(2)27(30)37/h3-15,19,25H,16H2,1-2H3
InChIKeyYKFMTXOTGLUGJQ-UHFFFAOYSA-N
XLogP3.71
TPSA131.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436429
1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436430
CID 132544016
CID 132544016
(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 132544009
CID 102218446
CID 102218446
(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile
CID 102045340
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
(3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 102432889
CID 102130135
CID 102130135
(2'R,3R)-1,1'-dibenzyl-2,5'-dioxospiro[indole-3,3'-pyrrolidine]-2'-carbonitrile
CID 56647121
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
The IUPAC name of 1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile (CID 166436423) is not available.
What is the SMILES notation for 1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
The canonical SMILES for 1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile is CC1C([N+](=O)[O-])C2(C(=O)N(Cc3ccccc3)c3ccccc32)C2(C(=O)N(C)c3ccccc32)C1(C#N)C#N.
What is the InChIKey of 1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
The InChIKey is YKFMTXOTGLUGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O4/c1-19-25(35(38)39)29(21-12-6-9-15-24(21)34(26(29)36)16-20-10-4-3-5-11-20)30(28(19,17-31)18-32)22-13-7-8-14-23(22)33(2)27(30)37/h3-15,19,25H,16H2,1-2H3.
What are the key properties of 1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile has a molecular weight of 517.55 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile is sourced from PubChem (CID 166436423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).