methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate

C15H12ClN3O2 — CID 146605251

IUPACmethyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)cc(-c1cncnc1)n2C
InChIInChI=1S/C15H12ClN3O2/c1-19-13(10-6-17-8-18-7-10)4-9-3-12(16)11(5-14(9)19)15(20)21-2/h3-8H,1-2H3
InChIKeyDWDHNWJXVAUHAY-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.08
Rot. Bonds2

About methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate

methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate (PubChem CID 146605251) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate
PubChem CID146605251
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Namemethyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)cc(-c1cncnc1)n2C
InChIInChI=1S/C15H12ClN3O2/c1-19-13(10-6-17-8-18-7-10)4-9-3-12(16)11(5-14(9)19)15(20)21-2/h3-8H,1-2H3
InChIKeyDWDHNWJXVAUHAY-UHFFFAOYSA-N
XLogP3.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate?
The IUPAC name of methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate (CID 146605251) is methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate?
The canonical SMILES for methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate is COC(=O)c1cc2c(cc1Cl)cc(-c1cncnc1)n2C.
What is the InChIKey of methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate?
The InChIKey is DWDHNWJXVAUHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-19-13(10-6-17-8-18-7-10)4-9-3-12(16)11(5-14(9)19)15(20)21-2/h3-8H,1-2H3.
What are the key properties of methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate?
methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate has a molecular weight of 301.73 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-methyl-2-pyrimidin-5-ylindole-6-carboxylate is sourced from PubChem (CID 146605251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).