sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide

C44H50Br2I3N6NaO6 — CID 161009810

IUPACsodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide
SMILESCC(=O)[O-].CC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.CC(C)O.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.I.II.[Na+]
InChIInChI=1S/C20H20BrN3O.C19H18BrN3O2.C3H8O.C2H4O2.I2.HI.Na/c1-12(25)14-7-8-16-17(9-14)24(2)19(18(16)13-5-3-4-6-13)20-22-10-15(21)11-23-20;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-3(2)4;1-2(3)4;1-2;;/h7-11,13H,3-6H2,1-2H3;6-11H,2-5H2,1H3,(H,24,25);3-4H,1-2H3;1H3,(H,3,4);;1H;/q;;;;;;+1/p-1
InChIKeyLIZUWTGZDQBBTR-UHFFFAOYSA-M
MW1322.43 g/mol
LogP8.55
Rot. Bonds6

About sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide

sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide (PubChem CID 161009810) has the molecular formula C44H50Br2I3N6NaO6 and a molecular weight of 1322.43 g/mol. Its IUPAC name is sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide.

Molecular Properties

Compound Namesodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide
PubChem CID161009810
Molecular FormulaC44H50Br2I3N6NaO6
Molecular Weight1322.43 g/mol
Exact Mass1319.92
IUPAC Namesodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide
SMILESCC(=O)[O-].CC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.CC(C)O.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.I.II.[Na+]
InChIInChI=1S/C20H20BrN3O.C19H18BrN3O2.C3H8O.C2H4O2.I2.HI.Na/c1-12(25)14-7-8-16-17(9-14)24(2)19(18(16)13-5-3-4-6-13)20-22-10-15(21)11-23-20;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-3(2)4;1-2(3)4;1-2;;/h7-11,13H,3-6H2,1-2H3;6-11H,2-5H2,1H3,(H,24,25);3-4H,1-2H3;1H3,(H,3,4);;1H;/q;;;;;;+1/p-1
InChIKeyLIZUWTGZDQBBTR-UHFFFAOYSA-M
XLogP8.55
TPSA176.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.43
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide with MolForge

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Related Compounds

KY 234
CID 133083
3-((4-(5-bromopyrimidin-2-yl)piperazin-1-yl)(carboxy)methyl)-1-methyl-1H-indole-6-carboxylic acid
CID 45494766
1-[2-(4-Benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
CID 10673520
1-[3-(4-Benzhydrylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
CID 10721022
1-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
CID 10745192
1-[3-(4-Benzylpiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
CID 10789983
3-Cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-pyrimidin-5-ylindole-6-carboxylic acid
CID 11465980
methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indole-6-carboxylate
CID 11647296
1-[3-[4-(1-Benzhydryloxyethyl)piperazin-1-yl]propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
CID 19434329
1-[3-(4-Benzhydryloxypiperidin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
CID 19434334
1-[3-(4-Benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
CID 22067136
2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indole-6-carboxylic acid
CID 58907360

Frequently Asked Questions

What is the IUPAC name of sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide?
The IUPAC name of sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide (CID 161009810) is sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide.
What is the SMILES notation for sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide?
The canonical SMILES for sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide is CC(=O)[O-].CC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.CC(C)O.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.I.II.[Na+].
What is the InChIKey of sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide?
The InChIKey is LIZUWTGZDQBBTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20BrN3O.C19H18BrN3O2.C3H8O.C2H4O2.I2.HI.Na/c1-12(25)14-7-8-16-17(9-14)24(2)19(18(16)13-5-3-4-6-13)20-22-10-15(21)11-23-20;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-3(2)4;1-2(3)4;1-2;;/h7-11,13H,3-6H2,1-2H3;6-11H,2-5H2,1H3,(H,24,25);3-4H,1-2H3;1H3,(H,3,4);;1H;/q;;;;;;+1/p-1.
What are the key properties of sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide?
sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide has a molecular weight of 1322.43 g/mol, XLogP of 8.55, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide is sourced from PubChem (CID 161009810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).