7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane

C24H23AlCl6N4O8 — CID 158408503

IUPAC7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1c[nH]c2c(Cl)ncc(OC)c12.COc1cnc(Cl)c2[nH]ccc12.Cl[Al](Cl)Cl
InChIInChI=1S/C12H11ClN2O4.C8H7ClN2O.C4H5ClO3.Al.3ClH/c1-3-19-12(17)10(16)6-4-14-9-8(6)7(18-2)5-15-11(9)13;1-12-6-4-11-8(9)7-5(6)2-3-10-7;1-2-8-4(7)3(5)6;;;;/h4-5,14H,3H2,1-2H3;2-4,10H,1H3;2H2,1H3;;3*1H/q;;;+3;;;/p-3
InChIKeyGYZQNXTZZQVYFK-UHFFFAOYSA-K
MW735.17 g/mol
LogP6.20
Rot. Bonds7

About 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane

7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane (PubChem CID 158408503) has the molecular formula C24H23AlCl6N4O8 and a molecular weight of 735.17 g/mol. Its IUPAC name is 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane.

Molecular Properties

Compound Name7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane
PubChem CID158408503
Molecular FormulaC24H23AlCl6N4O8
Molecular Weight735.17 g/mol
Exact Mass731.95
IUPAC Name7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1c[nH]c2c(Cl)ncc(OC)c12.COc1cnc(Cl)c2[nH]ccc12.Cl[Al](Cl)Cl
InChIInChI=1S/C12H11ClN2O4.C8H7ClN2O.C4H5ClO3.Al.3ClH/c1-3-19-12(17)10(16)6-4-14-9-8(6)7(18-2)5-15-11(9)13;1-12-6-4-11-8(9)7-5(6)2-3-10-7;1-2-8-4(7)3(5)6;;;;/h4-5,14H,3H2,1-2H3;2-4,10H,1H3;2H2,1H3;;3*1H/q;;;+3;;;/p-3
InChIKeyGYZQNXTZZQVYFK-UHFFFAOYSA-K
XLogP6.20
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.17
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methane;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methyl 2-chloro-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;trichloroalumane
CID 158773299
4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;2-oxobutanoyl chloride;trichloroalumane
CID 161055901
tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
CID 59693943
ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate
CID 117369846
3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile
CID 74370997
1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyl-2,3-dihydrotetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 71157264
sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide
CID 161366323
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293
2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid
CID 58026057
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332
1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 71199082

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane?
The IUPAC name of 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane (CID 158408503) is 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane.
What is the SMILES notation for 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane?
The canonical SMILES for 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane is CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1c[nH]c2c(Cl)ncc(OC)c12.COc1cnc(Cl)c2[nH]ccc12.Cl[Al](Cl)Cl.
What is the InChIKey of 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane?
The InChIKey is GYZQNXTZZQVYFK-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H11ClN2O4.C8H7ClN2O.C4H5ClO3.Al.3ClH/c1-3-19-12(17)10(16)6-4-14-9-8(6)7(18-2)5-15-11(9)13;1-12-6-4-11-8(9)7-5(6)2-3-10-7;1-2-8-4(7)3(5)6;;;;/h4-5,14H,3H2,1-2H3;2-4,10H,1H3;2H2,1H3;;3*1H/q;;;+3;;;/p-3.
What are the key properties of 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane?
7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane has a molecular weight of 735.17 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine;ethyl 2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;ethyl 2-chloro-2-oxoacetate;trichloroalumane is sourced from PubChem (CID 158408503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).