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

C79H108BrCs2N9O24 — CID 172949867

IUPACdicesium;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
SMILESC.CC(=O)O.CC1(C)C(=O)Nc2ccc([N+](=O)[O-])cc21.CCOC(=O)CCBr.CCOC(=O)CCN1C(=O)C(C)(C)c2cc(N)ccc21.CCOC(=O)CCN1C(=O)C(C)(C)c2cc(N/N=C3\CCCCCC3=O)ccc21.CCOC(=O)CCN1C(=O)C(C)(C)c2cc([N+](=O)[O-])ccc21.O=C1CCCCC/C1=C/O.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C22H29N3O4.C15H18N2O5.C15H20N2O3.C10H10N2O3.C8H12O2.C5H9BrO2.C2H4O2.CH2O3.CH4.2Cs.H/c1-4-29-20(27)12-13-25-18-11-10-15(14-16(18)22(2,3)21(25)28)23-24-17-8-6-5-7-9-19(17)26;1-4-22-13(18)7-8-16-12-6-5-10(17(20)21)9-11(12)15(2,3)14(16)19;1-4-20-13(18)7-8-17-12-6-5-10(16)9-11(12)15(2,3)14(17)19;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;1-2-8-5(7)3-4-6;1-2(3)4;2-1-4-3;;;;/h10-11,14,23H,4-9,12-13H2,1-3H3;5-6,9H,4,7-8H2,1-3H3;5-6,9H,4,7-8,16H2,1-3H3;3-5H,1-2H3,(H,11,13);6,9H,1-5H2;2-4H2,1H3;1H3,(H,3,4);1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1/b24-17+;;;;7-6-;;;;;;;
InChIKeyVCBHGHMOKFEQHD-BKZVKFDHSA-M
MW1913.49 g/mol
LogP5.99
Rot. Bonds20

About 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

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 (PubChem CID 172949867) has the molecular formula C79H108BrCs2N9O24 and a molecular weight of 1913.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedicesium;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
PubChem CID172949867
Molecular FormulaC79H108BrCs2N9O24
Molecular Weight1913.49 g/mol
Exact Mass1911.48
IUPAC Namedicesium;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
SMILESC.CC(=O)O.CC1(C)C(=O)Nc2ccc([N+](=O)[O-])cc21.CCOC(=O)CCBr.CCOC(=O)CCN1C(=O)C(C)(C)c2cc(N)ccc21.CCOC(=O)CCN1C(=O)C(C)(C)c2cc(N/N=C3\CCCCCC3=O)ccc21.CCOC(=O)CCN1C(=O)C(C)(C)c2cc([N+](=O)[O-])ccc21.O=C1CCCCC/C1=C/O.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C22H29N3O4.C15H18N2O5.C15H20N2O3.C10H10N2O3.C8H12O2.C5H9BrO2.C2H4O2.CH2O3.CH4.2Cs.H/c1-4-29-20(27)12-13-25-18-11-10-15(14-16(18)22(2,3)21(25)28)23-24-17-8-6-5-7-9-19(17)26;1-4-22-13(18)7-8-16-12-6-5-10(17(20)21)9-11(12)15(2,3)14(16)19;1-4-20-13(18)7-8-17-12-6-5-10(16)9-11(12)15(2,3)14(17)19;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;1-2-8-5(7)3-4-6;1-2(3)4;2-1-4-3;;;;/h10-11,14,23H,4-9,12-13H2,1-3H3;5-6,9H,4,7-8H2,1-3H3;5-6,9H,4,7-8,16H2,1-3H3;3-5H,1-2H3,(H,11,13);6,9H,1-5H2;2-4H2,1H3;1H3,(H,3,4);1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1/b24-17+;;;;7-6-;;;;;;;
InChIKeyVCBHGHMOKFEQHD-BKZVKFDHSA-M
XLogP5.99
TPSA472.95 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.49
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
ethyl 3-(5-amino-3,3-dimethyl-2-oxoindol-1-yl)propanoate
CID 58811918
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
ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 132502967
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280
dicesium;acetonitrile;1-(4-amino-2-methylphenyl)piperidin-2-one;5-bromo-N-(2-methyl-4-nitrophenyl)pentanamide;5-bromopentanoyl chloride;hydride;methane;2-methyl-4-nitroaniline;1-(2-methyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;oxido formate
CID 161362133
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate
CID 139959841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(=O)O.CC1(C)C(=O)Nc2ccc([N+](=O)[O-])cc21.CCOC(=O)CCBr.CCOC(=O)CCN1C(=O)C(C)(C)c2cc(N)ccc21.CCOC(=O)CCN1C(=O)C(C)(C)c2cc(N/N=C3\CCCCCC3=O)ccc21.CCOC(=O)CCN1C(=O)C(C)(C)c2cc([N+](=O)[O-])ccc21.O=C1CCCCC/C1=C/O.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of 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?
The InChIKey is VCBHGHMOKFEQHD-BKZVKFDHSA-M. The full InChI is InChI=1S/C22H29N3O4.C15H18N2O5.C15H20N2O3.C10H10N2O3.C8H12O2.C5H9BrO2.C2H4O2.CH2O3.CH4.2Cs.H/c1-4-29-20(27)12-13-25-18-11-10-15(14-16(18)22(2,3)21(25)28)23-24-17-8-6-5-7-9-19(17)26;1-4-22-13(18)7-8-16-12-6-5-10(17(20)21)9-11(12)15(2,3)14(16)19;1-4-20-13(18)7-8-17-12-6-5-10(16)9-11(12)15(2,3)14(17)19;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;1-2-8-5(7)3-4-6;1-2(3)4;2-1-4-3;;;;/h10-11,14,23H,4-9,12-13H2,1-3H3;5-6,9H,4,7-8H2,1-3H3;5-6,9H,4,7-8,16H2,1-3H3;3-5H,1-2H3,(H,11,13);6,9H,1-5H2;2-4H2,1H3;1H3,(H,3,4);1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1/b24-17+;;;;7-6-;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1913.49 g/mol, XLogP of 5.99, 20 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172949867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).