methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate

C20H20BrN3O2 — CID 11647296

IUPACmethyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1
InChIInChI=1S/C20H20BrN3O2/c1-24-16-9-13(20(25)26-2)7-8-15(16)17(12-5-3-4-6-12)18(24)19-22-10-14(21)11-23-19/h7-12H,3-6H2,1-2H3
InChIKeyFTFXJPTWZUIUNV-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.84
Rot. Bonds3

About methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate

methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate (PubChem CID 11647296) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate
PubChem CID11647296
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Namemethyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1
InChIInChI=1S/C20H20BrN3O2/c1-24-16-9-13(20(25)26-2)7-8-15(16)17(12-5-3-4-6-12)18(24)19-22-10-14(21)11-23-19/h7-12H,3-6H2,1-2H3
InChIKeyFTFXJPTWZUIUNV-UHFFFAOYSA-N
XLogP4.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate?
The IUPAC name of methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate (CID 11647296) is methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate.
What is the SMILES notation for methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate?
The canonical SMILES for methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate is COC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.
What is the InChIKey of methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate?
The InChIKey is FTFXJPTWZUIUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-24-16-9-13(20(25)26-2)7-8-15(16)17(12-5-3-4-6-12)18(24)19-22-10-14(21)11-23-19/h7-12H,3-6H2,1-2H3.
What are the key properties of methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate?
methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate is sourced from PubChem (CID 11647296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).