dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate

C88H104BrCs2N9O16 — CID 172964498

IUPACdicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate
SMILESBrCc1ccccc1.C.C.CC(=O)O.CC1(C)C(=O)N(Cc2ccccc2)c2ccc(N)cc21.CC1(C)C(=O)N(Cc2ccccc2)c2ccc(N/N=C3\CCCCCC3=O)cc21.CC1(C)C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21.CC1(C)C(=O)Nc2ccc([N+](=O)[O-])cc21.O=C1CCCCC/C1=C/O.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C24H27N3O2.C17H16N2O3.C17H18N2O.C10H10N2O3.C8H12O2.C7H7Br.C2H4O2.CH2O3.2CH4.2Cs.H/c1-24(2)19-15-18(25-26-20-11-7-4-8-12-22(20)28)13-14-21(19)27(23(24)29)16-17-9-5-3-6-10-17;1-17(2)14-10-13(19(21)22)8-9-15(14)18(16(17)20)11-12-6-4-3-5-7-12;1-17(2)14-10-13(18)8-9-15(14)19(16(17)20)11-12-6-4-3-5-7-12;1-10(2)7-5-6(12(14)15)3-4-8(7)11-9(10)13;9-6-7-4-2-1-3-5-8(7)10;8-6-7-4-2-1-3-5-7;1-2(3)4;2-1-4-3;;;;;/h3,5-6,9-10,13-15,25H,4,7-8,11-12,16H2,1-2H3;3-10H,11H2,1-2H3;3-10H,11,18H2,1-2H3;3-5H,1-2H3,(H,11,13);6,9H,1-5H2;1-5H,6H2;1H3,(H,3,4);1,3H;2*1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/b26-20+;;;;7-6-;;;;;;;;
InChIKeyPACUIFHSBYILMZ-GKJNAQBGSA-M
MW1889.56 g/mol
LogP11.61
Rot. Bonds12

About dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate

dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate (PubChem CID 172964498) has the molecular formula C88H104BrCs2N9O16 and a molecular weight of 1889.56 g/mol. Its IUPAC name is dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate.

Molecular Properties

Compound Namedicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate
PubChem CID172964498
Molecular FormulaC88H104BrCs2N9O16
Molecular Weight1889.56 g/mol
Exact Mass1887.49
IUPAC Namedicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate
SMILESBrCc1ccccc1.C.C.CC(=O)O.CC1(C)C(=O)N(Cc2ccccc2)c2ccc(N)cc21.CC1(C)C(=O)N(Cc2ccccc2)c2ccc(N/N=C3\CCCCCC3=O)cc21.CC1(C)C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21.CC1(C)C(=O)Nc2ccc([N+](=O)[O-])cc21.O=C1CCCCC/C1=C/O.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C24H27N3O2.C17H16N2O3.C17H18N2O.C10H10N2O3.C8H12O2.C7H7Br.C2H4O2.CH2O3.2CH4.2Cs.H/c1-24(2)19-15-18(25-26-20-11-7-4-8-12-22(20)28)13-14-21(19)27(23(24)29)16-17-9-5-3-6-10-17;1-17(2)14-10-13(19(21)22)8-9-15(14)18(16(17)20)11-12-6-4-3-5-7-12;1-17(2)14-10-13(18)8-9-15(14)19(16(17)20)11-12-6-4-3-5-7-12;1-10(2)7-5-6(12(14)15)3-4-8(7)11-9(10)13;9-6-7-4-2-1-3-5-8(7)10;8-6-7-4-2-1-3-5-7;1-2(3)4;2-1-4-3;;;;;/h3,5-6,9-10,13-15,25H,4,7-8,11-12,16H2,1-2H3;3-10H,11H2,1-2H3;3-10H,11,18H2,1-2H3;3-5H,1-2H3,(H,11,13);6,9H,1-5H2;1-5H,6H2;1H3,(H,3,4);1,3H;2*1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/b26-20+;;;;7-6-;;;;;;;;
InChIKeyPACUIFHSBYILMZ-GKJNAQBGSA-M
XLogP11.61
TPSA367.75 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.56
LogP ≤ 511.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate with MolForge

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Related Compounds

dicesium;acetic acid;3,3-dimethyl-5-nitro-1H-indol-2-one;ethyl 3-(5-amino-3,3-dimethyl-2-oxoindol-1-yl)propanoate;ethyl 3-bromopropanoate;ethyl 3-(3,3-dimethyl-5-nitro-2-oxoindol-1-yl)propanoate;ethyl 3-[3,3-dimethyl-2-oxo-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-1-yl]propanoate;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate
CID 172949867
sodium;5-amino-1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethylindol-2-one;1-(2-bromoethoxy)-2-methoxyethane;3,3-dimethyl-5-nitro-1H-indol-2-one;ethanol;hydride;1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-5-nitroindol-2-one
CID 159185852
5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one
CID 172929806
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 142598896
1-benzyl-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-oxopyrrolidine-2-carboxamide
CID 110612890
4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide
CID 23846288
N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23760015
N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23985876
(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23874339
N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide
CID 23846386
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23845433

Frequently Asked Questions

What is the IUPAC name of dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate?
The IUPAC name of dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate (CID 172964498) is dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate.
What is the SMILES notation for dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate?
The canonical SMILES for dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate is BrCc1ccccc1.C.C.CC(=O)O.CC1(C)C(=O)N(Cc2ccccc2)c2ccc(N)cc21.CC1(C)C(=O)N(Cc2ccccc2)c2ccc(N/N=C3\CCCCCC3=O)cc21.CC1(C)C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21.CC1(C)C(=O)Nc2ccc([N+](=O)[O-])cc21.O=C1CCCCC/C1=C/O.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate?
The InChIKey is PACUIFHSBYILMZ-GKJNAQBGSA-M. The full InChI is InChI=1S/C24H27N3O2.C17H16N2O3.C17H18N2O.C10H10N2O3.C8H12O2.C7H7Br.C2H4O2.CH2O3.2CH4.2Cs.H/c1-24(2)19-15-18(25-26-20-11-7-4-8-12-22(20)28)13-14-21(19)27(23(24)29)16-17-9-5-3-6-10-17;1-17(2)14-10-13(19(21)22)8-9-15(14)18(16(17)20)11-12-6-4-3-5-7-12;1-17(2)14-10-13(18)8-9-15(14)19(16(17)20)11-12-6-4-3-5-7-12;1-10(2)7-5-6(12(14)15)3-4-8(7)11-9(10)13;9-6-7-4-2-1-3-5-8(7)10;8-6-7-4-2-1-3-5-7;1-2(3)4;2-1-4-3;;;;;/h3,5-6,9-10,13-15,25H,4,7-8,11-12,16H2,1-2H3;3-10H,11H2,1-2H3;3-10H,11,18H2,1-2H3;3-5H,1-2H3,(H,11,13);6,9H,1-5H2;1-5H,6H2;1H3,(H,3,4);1,3H;2*1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/b26-20+;;;;7-6-;;;;;;;;.
What are the key properties of dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate?
dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate has a molecular weight of 1889.56 g/mol, XLogP of 11.61, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate is sourced from PubChem (CID 172964498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).