3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole

C14H12ClN3 — CID 116893698

IUPAC3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole
SMILESCc1cc(-c2c[nH]c3ccccc23)nc(CCl)n1
InChIInChI=1S/C14H12ClN3/c1-9-6-13(18-14(7-15)17-9)11-8-16-12-5-3-2-4-10(11)12/h2-6,8,16H,7H2,1H3
InChIKeyLIDSJEQLMMQADL-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.67
Rot. Bonds2

About 3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole

3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole (PubChem CID 116893698) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole
PubChem CID116893698
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole
SMILESCc1cc(-c2c[nH]c3ccccc23)nc(CCl)n1
InChIInChI=1S/C14H12ClN3/c1-9-6-13(18-14(7-15)17-9)11-8-16-12-5-3-2-4-10(11)12/h2-6,8,16H,7H2,1H3
InChIKeyLIDSJEQLMMQADL-UHFFFAOYSA-N
XLogP3.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1H-indol-3-yl)-6-methylpyrimidin-2-yl]cyclopropan-1-amine
CID 116896681
[6-(1H-indol-3-yl)-2-methylpyrimidin-4-yl]methanamine
CID 116857643
2-(chloromethyl)-4-methyl-6-(5-methylfuran-2-yl)pyrimidine
CID 116893719
2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine
CID 116893696
3-(3,5-dimethylphenyl)-1H-indole
CID 169241956
2-(1H-indol-3-yl)-6-methoxyquinoline
CID 18729469
2-[4-(1H-indol-3-yl)pyrimidin-2-yl]acetic acid
CID 82481705
8-chloro-2-(1H-indol-3-yl)quinoline-4-carboxylic acid
CID 18729725
2,6-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 171396109
3-(1H-indol-3-yl)-N,5-dimethyl-1H-pyrazol-4-amine
CID 136995809
3-(3,5-dimethylpyrazol-1-yl)-1H-indole
CID 3573300
4-(1H-indol-3-yl)-2-phenylquinoline
CID 54613197

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole?
The IUPAC name of 3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole (CID 116893698) is 3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole.
What is the SMILES notation for 3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole?
The canonical SMILES for 3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole is Cc1cc(-c2c[nH]c3ccccc23)nc(CCl)n1.
What is the InChIKey of 3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole?
The InChIKey is LIDSJEQLMMQADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-9-6-13(18-14(7-15)17-9)11-8-16-12-5-3-2-4-10(11)12/h2-6,8,16H,7H2,1H3.
What are the key properties of 3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole?
3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole has a molecular weight of 257.72 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-6-methylpyrimidin-4-yl]-1H-indole is sourced from PubChem (CID 116893698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).