[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate

C17H12Cl2N2O4 — CID 167978222

IUPAC[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate
SMILESCOC(=O)C(OC(=O)c1cnc2cc[nH]c2c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2N2O4/c1-24-17(23)15(11-3-2-10(18)7-12(11)19)25-16(22)9-6-14-13(21-8-9)4-5-20-14/h2-8,15,20H,1H3
InChIKeyQYYMMIYWEHXEHN-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.94
Rot. Bonds4

About [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate

[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate (PubChem CID 167978222) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate
PubChem CID167978222
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Name[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate
SMILESCOC(=O)C(OC(=O)c1cnc2cc[nH]c2c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2N2O4/c1-24-17(23)15(11-3-2-10(18)7-12(11)19)25-16(22)9-6-14-13(21-8-9)4-5-20-14/h2-8,15,20H,1H3
InChIKeyQYYMMIYWEHXEHN-UHFFFAOYSA-N
XLogP3.94
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate with MolForge

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Related Compounds

[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 167876177
[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate
CID 167969589
methyl 6-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]pyridine-3-carboxylate
CID 32912046
methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 166341011
(1S)-1-amino-1-(1H-pyrrolo[3,2-b]pyridin-6-yl)propan-2-one
CID 97056961
methyl 5-amino-6-(2,4-dichlorophenyl)pyridine-3-carboxylate
CID 133087385
2-(2,4-dichlorophenyl)-2-ethoxy-N-quinolin-3-ylacetamide
CID 127036258
(2,4-dichlorophenyl)-(2-methyl-1H-pyrrol-3-yl)methanol
CID 57098054
methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate
CID 125465921
methyl 3-[1-(2,4-dichlorophenyl)ethyl-methylcarbamoyl]benzoate
CID 51117205
5,6-dichloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide
CID 7941890
2-aminooxy-2-(2,4-dichlorophenyl)acetic acid;hydrochloride
CID 67868356

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate (CID 167978222) is [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate is COC(=O)C(OC(=O)c1cnc2cc[nH]c2c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate?
The InChIKey is QYYMMIYWEHXEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c1-24-17(23)15(11-3-2-10(18)7-12(11)19)25-16(22)9-6-14-13(21-8-9)4-5-20-14/h2-8,15,20H,1H3.
What are the key properties of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate?
[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate has a molecular weight of 379.20 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 167978222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).