methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate

C21H16BrN3O2 — CID 122403524

IUPACmethyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(Br)c3ccccc3n2-c2ncccn2)cc1
InChIInChI=1S/C21H16BrN3O2/c1-27-20(26)15-9-7-14(8-10-15)13-18-19(22)16-5-2-3-6-17(16)25(18)21-23-11-4-12-24-21/h2-12H,13H2,1H3
InChIKeyBMFIOWGCSMEVAV-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.56
Rot. Bonds4

About methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate

methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate (PubChem CID 122403524) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate
PubChem CID122403524
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Namemethyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(Br)c3ccccc3n2-c2ncccn2)cc1
InChIInChI=1S/C21H16BrN3O2/c1-27-20(26)15-9-7-14(8-10-15)13-18-19(22)16-5-2-3-6-17(16)25(18)21-23-11-4-12-24-21/h2-12H,13H2,1H3
InChIKeyBMFIOWGCSMEVAV-UHFFFAOYSA-N
XLogP4.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 107518096
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methyl 4-(1,8-naphthyridin-2-ylmethyl)benzoate
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methyl 4-[(2-methylquinolin-4-yl)methyl]benzoate
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methyl 9-phenylcarbazole-3-carboxylate
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methyl 4-[(4-chloroquinolin-2-yl)methyl]benzoate
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methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
CID 66877242
tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate
CID 118211661
methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 4-[4-(4-methoxycarbonylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]benzoate
CID 144596067
methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride
CID 118211796

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate (CID 122403524) is methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate is COC(=O)c1ccc(Cc2c(Br)c3ccccc3n2-c2ncccn2)cc1.
What is the InChIKey of methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate?
The InChIKey is BMFIOWGCSMEVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c1-27-20(26)15-9-7-14(8-10-15)13-18-19(22)16-5-2-3-6-17(16)25(18)21-23-11-4-12-24-21/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate?
methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate has a molecular weight of 422.28 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate is sourced from PubChem (CID 122403524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).