dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate

C37H52BrCs2N3O7 — CID 157150375

IUPACdicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate
SMILESCC#N.CC(C)CCBr.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(CCC(C)C)c2ccccc12.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C17H23NO2.C12H13NO2.C5H11Br.C2H3N.CH2O3.2Cs.H/c1-5-20-17(19)16-13(4)18(11-10-12(2)3)15-9-7-6-8-14(15)16;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;1-5(2)3-4-6;1-2-3;2-1-4-3;;;/h6-9,12H,5,10-11H2,1-4H3;4-7,13H,3H2,1-2H3;5H,3-4H2,1-2H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyCWQZUZLHTNXGKW-UHFFFAOYSA-M
MW996.55 g/mol
LogP2.34
Rot. Bonds10

About dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate

dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate (PubChem CID 157150375) has the molecular formula C37H52BrCs2N3O7 and a molecular weight of 996.55 g/mol. Its IUPAC name is dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate.

Molecular Properties

Compound Namedicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate
PubChem CID157150375
Molecular FormulaC37H52BrCs2N3O7
Molecular Weight996.55 g/mol
Exact Mass995.11
IUPAC Namedicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate
SMILESCC#N.CC(C)CCBr.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(CCC(C)C)c2ccccc12.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C17H23NO2.C12H13NO2.C5H11Br.C2H3N.CH2O3.2Cs.H/c1-5-20-17(19)16-13(4)18(11-10-12(2)3)15-9-7-6-8-14(15)16;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;1-5(2)3-4-6;1-2-3;2-1-4-3;;;/h6-9,12H,5,10-11H2,1-4H3;4-7,13H,3H2,1-2H3;5H,3-4H2,1-2H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyCWQZUZLHTNXGKW-UHFFFAOYSA-M
XLogP2.34
TPSA146.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500996.55
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate?
The IUPAC name of dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate (CID 157150375) is dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate.
What is the SMILES notation for dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate?
The canonical SMILES for dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate is CC#N.CC(C)CCBr.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(CCC(C)C)c2ccccc12.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate?
The InChIKey is CWQZUZLHTNXGKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23NO2.C12H13NO2.C5H11Br.C2H3N.CH2O3.2Cs.H/c1-5-20-17(19)16-13(4)18(11-10-12(2)3)15-9-7-6-8-14(15)16;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;1-5(2)3-4-6;1-2-3;2-1-4-3;;;/h6-9,12H,5,10-11H2,1-4H3;4-7,13H,3H2,1-2H3;5H,3-4H2,1-2H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate?
dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate has a molecular weight of 996.55 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;acetonitrile;1-bromo-3-methylbutane;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate;hydride;oxido formate is sourced from PubChem (CID 157150375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).