1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile

C35H24ClN5O4 — CID 166436430

IUPAC—
SMILESN#CC1(C#N)CC([N+](=O)[O-])C2(C(=O)N(Cc3ccccc3)c3ccccc32)C12C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C35H24ClN5O4/c36-25-15-16-29-27(17-25)35(32(43)40(29)20-24-11-5-2-6-12-24)33(21-37,22-38)18-30(41(44)45)34(35)26-13-7-8-14-28(26)39(31(34)42)19-23-9-3-1-4-10-23/h1-17,30H,18-20H2
InChIKeyUQIOEDZDHKNSIR-UHFFFAOYSA-N
MW614.06 g/mol
LogP5.69
Rot. Bonds5

About 1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile

1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile (PubChem CID 166436430) has the molecular formula C35H24ClN5O4 and a molecular weight of 614.06 g/mol.

Molecular Properties

Compound Name1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
PubChem CID166436430
Molecular FormulaC35H24ClN5O4
Molecular Weight614.06 g/mol
Exact Mass613.15
IUPAC Name—
SMILESN#CC1(C#N)CC([N+](=O)[O-])C2(C(=O)N(Cc3ccccc3)c3ccccc32)C12C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C35H24ClN5O4/c36-25-15-16-29-27(17-25)35(32(43)40(29)20-24-11-5-2-6-12-24)33(21-37,22-38)18-30(41(44)45)34(35)26-13-7-8-14-28(26)39(31(34)42)19-23-9-3-1-4-10-23/h1-17,30H,18-20H2
InChIKeyUQIOEDZDHKNSIR-UHFFFAOYSA-N
XLogP5.69
TPSA131.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 55.69
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'}

Analyze 1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile with MolForge

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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-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436423
CID 132544016
CID 132544016
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40818095
(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile
CID 102045340
CID 162408532
CID 162408532
(2'R,3R)-1,1'-dibenzyl-2,5'-dioxospiro[indole-3,3'-pyrrolidine]-2'-carbonitrile
CID 56647121
(3'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 102432889
CID 138963138
CID 138963138
1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 142598896
1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one
CID 102365931
(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40875780

Frequently Asked Questions

What is the IUPAC name of 1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
The IUPAC name of 1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile (CID 166436430) is not available.
What is the SMILES notation for 1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
The canonical SMILES for 1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile is N#CC1(C#N)CC([N+](=O)[O-])C2(C(=O)N(Cc3ccccc3)c3ccccc32)C12C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12.
What is the InChIKey of 1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
The InChIKey is UQIOEDZDHKNSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24ClN5O4/c36-25-15-16-29-27(17-25)35(32(43)40(29)20-24-11-5-2-6-12-24)33(21-37,22-38)18-30(41(44)45)34(35)26-13-7-8-14-28(26)39(31(34)42)19-23-9-3-1-4-10-23/h1-17,30H,18-20H2.
What are the key properties of 1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile has a molecular weight of 614.06 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile is sourced from PubChem (CID 166436430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).