methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate

C16H16ClN3O2 — CID 157341662

IUPACmethane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate
SMILESC.COC(=O)c1ccc2c(-c3ccnc(Cl)n3)cn(C)c2c1
InChIInChI=1S/C15H12ClN3O2.CH4/c1-19-8-11(12-5-6-17-15(16)18-12)10-4-3-9(7-13(10)19)14(20)21-2;/h3-8H,1-2H3;1H4
InChIKeyBGLVPWYVZWKFJA-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.71
Rot. Bonds2

About methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate

methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate (PubChem CID 157341662) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate.

Molecular Properties

Compound Namemethane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate
PubChem CID157341662
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Namemethane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate
SMILESC.COC(=O)c1ccc2c(-c3ccnc(Cl)n3)cn(C)c2c1
InChIInChI=1S/C15H12ClN3O2.CH4/c1-19-8-11(12-5-6-17-15(16)18-12)10-4-3-9(7-13(10)19)14(20)21-2;/h3-8H,1-2H3;1H4
InChIKeyBGLVPWYVZWKFJA-UHFFFAOYSA-N
XLogP3.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carbonitrile
CID 118903794
methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate
CID 170838821
methyl 4-(2-chloropyrimidin-4-yl)-3-(2-trimethylsilylethoxymethoxy)benzoate
CID 162361540
2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid
CID 130205810
methyl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118607795
methyl 1-bromoisoquinoline-6-carboxylate
CID 82571453
methyl 5-methylpyrido[4,3-b]indole-7-carboxylate
CID 116986202
3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole
CID 173339595
tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
CID 156694217
2-(6-hydroxy-1-methylindol-3-yl)pyridine-4-carboxylic acid
CID 115114136
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924
methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate
CID 155176377

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate?
The IUPAC name of methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate (CID 157341662) is methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate.
What is the SMILES notation for methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate?
The canonical SMILES for methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate is C.COC(=O)c1ccc2c(-c3ccnc(Cl)n3)cn(C)c2c1.
What is the InChIKey of methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate?
The InChIKey is BGLVPWYVZWKFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2.CH4/c1-19-8-11(12-5-6-17-15(16)18-12)10-4-3-9(7-13(10)19)14(20)21-2;/h3-8H,1-2H3;1H4.
What are the key properties of methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate?
methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate has a molecular weight of 317.78 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate is sourced from PubChem (CID 157341662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).