ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate

C12H13ClN2O2 — CID 135395277

IUPACethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(ccn2C)c1Cl
InChIInChI=1S/C12H13ClN2O2/c1-4-17-12(16)9-7(2)14-11-8(10(9)13)5-6-15(11)3/h5-6H,4H2,1-3H3
InChIKeyQKXJAZUUWPDAJE-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.71
Rot. Bonds2

About ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 135395277) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID135395277
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Nameethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(ccn2C)c1Cl
InChIInChI=1S/C12H13ClN2O2/c1-4-17-12(16)9-7(2)14-11-8(10(9)13)5-6-15(11)3/h5-6H,4H2,1-3H3
InChIKeyQKXJAZUUWPDAJE-UHFFFAOYSA-N
XLogP2.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 7-methylpyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
CID 131864954
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 170073021
ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828
ethyl 5-bromo-4-chloro-2-methylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 164860766
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
ethyl 4-amino-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10083347
ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 137466155
(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl) carbamate
CID 143605611
methyl 6-chloro-1-methylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206521
ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 13012187

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 135395277) is ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2c(ccn2C)c1Cl.
What is the InChIKey of ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is QKXJAZUUWPDAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-4-17-12(16)9-7(2)14-11-8(10(9)13)5-6-15(11)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 135395277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).