methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate

C12H12ClNO3 — CID 130408728

IUPACmethyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate
SMILESCOC(=O)c1cc2c(Cl)c(OC)ccc2n1C
InChIInChI=1S/C12H12ClNO3/c1-14-8-4-5-10(16-2)11(13)7(8)6-9(14)12(15)17-3/h4-6H,1-3H3
InChIKeyCJXYGSVACSFWLO-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.63
Rot. Bonds2

About methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate

methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate (PubChem CID 130408728) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate
PubChem CID130408728
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Namemethyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate
SMILESCOC(=O)c1cc2c(Cl)c(OC)ccc2n1C
InChIInChI=1S/C12H12ClNO3/c1-14-8-4-5-10(16-2)11(13)7(8)6-9(14)12(15)17-3/h4-6H,1-3H3
InChIKeyCJXYGSVACSFWLO-UHFFFAOYSA-N
XLogP2.63
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-1-methylindole-2-carboxylate
CID 4777691
methyl 4,7-dimethoxy-1-methylindole-2-carboxylate
CID 4777665
methyl 5-methoxy-1-methyl-4-phenylmethoxyindole-2-carboxylate
CID 10404037
methyl 7-methoxy-1,4-dimethylindole-2-carboxylate
CID 132843169
methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
4,5-dichloro-6-methoxy-1-methylindole-2-carboxylic acid
CID 130408616
(4-amino-5-methoxy-1-methylindol-2-yl)methanol;methyl 4-amino-5-methoxy-1-methylindole-2-carboxylate;oxolane
CID 157431033
methyl 5-chloro-6-methoxynaphthalene-2-carboxylate
CID 154003587
methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate
CID 15550269
methyl 4,5-dichloro-1-methyl-6-(2-oxohexoxy)indole-2-carboxylate
CID 161280688
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
CID 130417859
methyl 4-chloro-5-methoxy-1-benzofuran-2-carboxylate
CID 14916652

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate?
The IUPAC name of methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate (CID 130408728) is methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate?
The canonical SMILES for methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate is COC(=O)c1cc2c(Cl)c(OC)ccc2n1C.
What is the InChIKey of methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate?
The InChIKey is CJXYGSVACSFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-14-8-4-5-10(16-2)11(13)7(8)6-9(14)12(15)17-3/h4-6H,1-3H3.
What are the key properties of methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate?
methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate has a molecular weight of 253.69 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate is sourced from PubChem (CID 130408728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).