methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate

C14H10ClN3O2 — CID 155176377

IUPACmethyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(-c3ccnc(Cl)n3)c[nH]c12
InChIInChI=1S/C14H10ClN3O2/c1-20-13(19)9-4-2-3-8-10(7-17-12(8)9)11-5-6-16-14(15)18-11/h2-7,17H,1H3
InChIKeyQEDDTTGRECOOIT-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.06
Rot. Bonds2

About methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate

methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate (PubChem CID 155176377) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate
PubChem CID155176377
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Namemethyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(-c3ccnc(Cl)n3)c[nH]c12
InChIInChI=1S/C14H10ClN3O2/c1-20-13(19)9-4-2-3-8-10(7-17-12(8)9)11-5-6-16-14(15)18-11/h2-7,17H,1H3
InChIKeyQEDDTTGRECOOIT-UHFFFAOYSA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate?
The IUPAC name of methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate (CID 155176377) is methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate?
The canonical SMILES for methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate is COC(=O)c1cccc2c(-c3ccnc(Cl)n3)c[nH]c12.
What is the InChIKey of methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate?
The InChIKey is QEDDTTGRECOOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c1-20-13(19)9-4-2-3-8-10(7-17-12(8)9)11-5-6-16-14(15)18-11/h2-7,17H,1H3.
What are the key properties of methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate?
methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate has a molecular weight of 287.71 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate is sourced from PubChem (CID 155176377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).