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

C35H24BrN5O4 — CID 166436429

IUPAC—
SMILESN#CC1(C#N)CC([N+](=O)[O-])C2(C(=O)N(Cc3ccccc3)c3ccccc32)C12C(=O)N(Cc1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C35H24BrN5O4/c36-25-16-14-24(15-17-25)20-40-29-13-7-5-11-27(29)35(32(40)43)33(21-37,22-38)18-30(41(44)45)34(35)26-10-4-6-12-28(26)39(31(34)42)19-23-8-2-1-3-9-23/h1-17,30H,18-20H2
InChIKeyPEHMUZNOPVNBPN-UHFFFAOYSA-N
MW658.51 g/mol
LogP5.80
Rot. Bonds5

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

1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile (PubChem CID 166436429) has the molecular formula C35H24BrN5O4 and a molecular weight of 658.51 g/mol.

Molecular Properties

Compound Name1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
PubChem CID166436429
Molecular FormulaC35H24BrN5O4
Molecular Weight658.51 g/mol
Exact Mass657.10
IUPAC Name—
SMILESN#CC1(C#N)CC([N+](=O)[O-])C2(C(=O)N(Cc3ccccc3)c3ccccc32)C12C(=O)N(Cc1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C35H24BrN5O4/c36-25-16-14-24(15-17-25)20-40-29-13-7-5-11-27(29)35(32(40)43)33(21-37,22-38)18-30(41(44)45)34(35)26-10-4-6-12-28(26)39(31(34)42)19-23-8-2-1-3-9-23/h1-17,30H,18-20H2
InChIKeyPEHMUZNOPVNBPN-UHFFFAOYSA-N
XLogP5.80
TPSA131.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.51
LogP ≤ 55.80
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

1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436430
1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436423
(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 132544009
(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile
CID 102045340
CID 132544016
CID 132544016
(2'R,3R)-1,1'-dibenzyl-2,5'-dioxospiro[indole-3,3'-pyrrolidine]-2'-carbonitrile
CID 56647121
(2S)-1'-benzyl-3-(4-bromophenyl)-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92692506
(3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one
CID 56934764
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 3646059
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
The IUPAC name of 1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile (CID 166436429) is not available.
What is the SMILES notation for 1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
The canonical SMILES for 1-benzyl-1''-(4-bromobenzyl)-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(Cc1ccc(Br)cc1)c1ccccc12.
What is the InChIKey of 1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
The InChIKey is PEHMUZNOPVNBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BrN5O4/c36-25-16-14-24(15-17-25)20-40-29-13-7-5-11-27(29)35(32(40)43)33(21-37,22-38)18-30(41(44)45)34(35)26-10-4-6-12-28(26)39(31(34)42)19-23-8-2-1-3-9-23/h1-17,30H,18-20H2.
What are the key properties of 1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile?
1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile has a molecular weight of 658.51 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile is sourced from PubChem (CID 166436429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).