dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide

C115H122Br3Cs2N14NaO13 — CID 160874524

IUPACdicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide
SMILESBrCc1ccccc1.CN1CCN(c2cccc3c2cc(C(=O)O)n3Cc2ccccc2)CC1.CN1CCN(c2cccc3c2cc(C(=O)OCc2ccccc2)n3Cc2ccccc2)CC1.CN1CCN(c2cccc3c2cc(C(N)=O)n3Cc2ccccc2)CC1.CN1CCNCC1.O=C(O)c1cc2c(Br)cccc2[nH]1.O=C(OCc1ccccc1)c1cc2c(Br)cccc2n1Cc1ccccc1.O=CO[O-].[Cs+].[Cs+].[H-].[Na+].[OH-]
InChIInChI=1S/C28H29N3O2.C23H18BrNO2.C21H24N4O.C21H23N3O2.C9H6BrNO2.C7H7Br.C5H12N2.CH2O3.2Cs.Na.H2O.H/c1-29-15-17-30(18-16-29)25-13-8-14-26-24(25)19-27(31(26)20-22-9-4-2-5-10-22)28(32)33-21-23-11-6-3-7-12-23;24-20-12-7-13-21-19(20)14-22(25(21)15-17-8-3-1-4-9-17)23(26)27-16-18-10-5-2-6-11-18;1-23-10-12-24(13-11-23)18-8-5-9-19-17(18)14-20(21(22)26)25(19)15-16-6-3-2-4-7-16;1-22-10-12-23(13-11-22)18-8-5-9-19-17(18)14-20(21(25)26)24(19)15-16-6-3-2-4-7-16;10-6-2-1-3-7-5(6)4-8(11-7)9(12)13;8-6-7-4-2-1-3-5-7;1-7-4-2-6-3-5-7;2-1-4-3;;;;;/h2-14,19H,15-18,20-21H2,1H3;1-14H,15-16H2;2-9,14H,10-13,15H2,1H3,(H2,22,26);2-9,14H,10-13,15H2,1H3,(H,25,26);1-4,11H,(H,12,13);1-5H,6H2;6H,2-5H2,1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2
InChIKeyCNLIAIJQWVKJCY-UHFFFAOYSA-L
MW2436.84 g/mol
LogP10.40
Rot. Bonds22

About dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide

dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide (PubChem CID 160874524) has the molecular formula C115H122Br3Cs2N14NaO13 and a molecular weight of 2436.84 g/mol. Its IUPAC name is dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide.

Molecular Properties

Compound Namedicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide
PubChem CID160874524
Molecular FormulaC115H122Br3Cs2N14NaO13
Molecular Weight2436.84 g/mol
Exact Mass2432.49
IUPAC Namedicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide
SMILESBrCc1ccccc1.CN1CCN(c2cccc3c2cc(C(=O)O)n3Cc2ccccc2)CC1.CN1CCN(c2cccc3c2cc(C(=O)OCc2ccccc2)n3Cc2ccccc2)CC1.CN1CCN(c2cccc3c2cc(C(N)=O)n3Cc2ccccc2)CC1.CN1CCNCC1.O=C(O)c1cc2c(Br)cccc2[nH]1.O=C(OCc1ccccc1)c1cc2c(Br)cccc2n1Cc1ccccc1.O=CO[O-].[Cs+].[Cs+].[H-].[Na+].[OH-]
InChIInChI=1S/C28H29N3O2.C23H18BrNO2.C21H24N4O.C21H23N3O2.C9H6BrNO2.C7H7Br.C5H12N2.CH2O3.2Cs.Na.H2O.H/c1-29-15-17-30(18-16-29)25-13-8-14-26-24(25)19-27(31(26)20-22-9-4-2-5-10-22)28(32)33-21-23-11-6-3-7-12-23;24-20-12-7-13-21-19(20)14-22(25(21)15-17-8-3-1-4-9-17)23(26)27-16-18-10-5-2-6-11-18;1-23-10-12-24(13-11-23)18-8-5-9-19-17(18)14-20(21(22)26)25(19)15-16-6-3-2-4-7-16;1-22-10-12-23(13-11-22)18-8-5-9-19-17(18)14-20(21(25)26)24(19)15-16-6-3-2-4-7-16;10-6-2-1-3-7-5(6)4-8(11-7)9(12)13;8-6-7-4-2-1-3-5-7;1-7-4-2-6-3-5-7;2-1-4-3;;;;;/h2-14,19H,15-18,20-21H2,1H3;1-14H,15-16H2;2-9,14H,10-13,15H2,1H3,(H2,22,26);2-9,14H,10-13,15H2,1H3,(H,25,26);1-4,11H,(H,12,13);1-5H,6H2;6H,2-5H2,1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2
InChIKeyCNLIAIJQWVKJCY-UHFFFAOYSA-L
XLogP10.40
TPSA319.87 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002436.84
LogP ≤ 510.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide?
The IUPAC name of dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide (CID 160874524) is dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide.
What is the SMILES notation for dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide?
The canonical SMILES for dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide is BrCc1ccccc1.CN1CCN(c2cccc3c2cc(C(=O)O)n3Cc2ccccc2)CC1.CN1CCN(c2cccc3c2cc(C(=O)OCc2ccccc2)n3Cc2ccccc2)CC1.CN1CCN(c2cccc3c2cc(C(N)=O)n3Cc2ccccc2)CC1.CN1CCNCC1.O=C(O)c1cc2c(Br)cccc2[nH]1.O=C(OCc1ccccc1)c1cc2c(Br)cccc2n1Cc1ccccc1.O=CO[O-].[Cs+].[Cs+].[H-].[Na+].[OH-].
What is the InChIKey of dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide?
The InChIKey is CNLIAIJQWVKJCY-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H29N3O2.C23H18BrNO2.C21H24N4O.C21H23N3O2.C9H6BrNO2.C7H7Br.C5H12N2.CH2O3.2Cs.Na.H2O.H/c1-29-15-17-30(18-16-29)25-13-8-14-26-24(25)19-27(31(26)20-22-9-4-2-5-10-22)28(32)33-21-23-11-6-3-7-12-23;24-20-12-7-13-21-19(20)14-22(25(21)15-17-8-3-1-4-9-17)23(26)27-16-18-10-5-2-6-11-18;1-23-10-12-24(13-11-23)18-8-5-9-19-17(18)14-20(21(22)26)25(19)15-16-6-3-2-4-7-16;1-22-10-12-23(13-11-22)18-8-5-9-19-17(18)14-20(21(25)26)24(19)15-16-6-3-2-4-7-16;10-6-2-1-3-7-5(6)4-8(11-7)9(12)13;8-6-7-4-2-1-3-5-7;1-7-4-2-6-3-5-7;2-1-4-3;;;;;/h2-14,19H,15-18,20-21H2,1H3;1-14H,15-16H2;2-9,14H,10-13,15H2,1H3,(H2,22,26);2-9,14H,10-13,15H2,1H3,(H,25,26);1-4,11H,(H,12,13);1-5H,6H2;6H,2-5H2,1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2.
What are the key properties of dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide?
dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide has a molecular weight of 2436.84 g/mol, XLogP of 10.40, 22 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;sodium;benzyl 1-benzyl-4-bromoindole-2-carboxylate;benzyl 1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylate;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxamide;1-benzyl-4-(4-methylpiperazin-1-yl)indole-2-carboxylic acid;4-bromo-1H-indole-2-carboxylic acid;bromomethylbenzene;hydride;1-methylpiperazine;oxido formate;hydroxide is sourced from PubChem (CID 160874524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).