5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium

C47H55N4O5PdS2- — CID 158492824

IUPAC5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium
SMILESCC(=O)n1cc(C[C@H]2CCCN2C)c2cc(/C=C/S(=O)(=O)c3ccccc3)ccc21.[2H]C(c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1)C([2H])S(=O)(=O)c1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C24H26N2O3S.C22H26N2O2S.CH3.Pd/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22;1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;;/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3;2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H3;/q;;-1;/b14-12+;;;/t21-;19-;;/m11../s1/i;11D,13D;;/t;11?,13?,19-;;
InChIKeyPEEARXXVPSQGQG-TVQWFMKGSA-N
MW928.55 g/mol
LogP8.65
Rot. Bonds11

About 5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium

5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium (PubChem CID 158492824) has the molecular formula C47H55N4O5PdS2- and a molecular weight of 928.55 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium
PubChem CID158492824
Molecular FormulaC47H55N4O5PdS2-
Molecular Weight928.55 g/mol
Exact Mass927.28
IUPAC Name5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium
SMILESCC(=O)n1cc(C[C@H]2CCCN2C)c2cc(/C=C/S(=O)(=O)c3ccccc3)ccc21.[2H]C(c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1)C([2H])S(=O)(=O)c1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C24H26N2O3S.C22H26N2O2S.CH3.Pd/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22;1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;;/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3;2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H3;/q;;-1;/b14-12+;;;/t21-;19-;;/m11../s1/i;11D,13D;;/t;11?,13?,19-;;
InChIKeyPEEARXXVPSQGQG-TVQWFMKGSA-N
XLogP8.65
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.55
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium?
The IUPAC name of 5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium (CID 158492824) is 5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium.
What is the SMILES notation for 5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium?
The canonical SMILES for 5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium is CC(=O)n1cc(C[C@H]2CCCN2C)c2cc(/C=C/S(=O)(=O)c3ccccc3)ccc21.[2H]C(c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1)C([2H])S(=O)(=O)c1ccccc1.[CH3-].[Pd].
What is the InChIKey of 5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium?
The InChIKey is PEEARXXVPSQGQG-TVQWFMKGSA-N. The full InChI is InChI=1S/C24H26N2O3S.C22H26N2O2S.CH3.Pd/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22;1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;;/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3;2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H3;/q;;-1;/b14-12+;;;/t21-;19-;;/m11../s1/i;11D,13D;;/t;11?,13?,19-;;.
What are the key properties of 5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium?
5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium has a molecular weight of 928.55 g/mol, XLogP of 8.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)-1,2-dideuterioethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;carbanide;palladium is sourced from PubChem (CID 158492824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).