methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate

C23H18ClFN2O3 — CID 163389961

IUPACmethyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccc(Cl)c(F)c3)cn(Cc3ccc(OC)cc3)c2n1
InChIInChI=1S/C23H18ClFN2O3/c1-29-16-6-3-14(4-7-16)12-27-13-18(15-5-9-19(24)20(25)11-15)17-8-10-21(23(28)30-2)26-22(17)27/h3-11,13H,12H2,1-2H3
InChIKeyHHMJWILVQZKKSF-UHFFFAOYSA-N
MW424.86 g/mol
LogP5.34
Rot. Bonds5

About methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate

methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 163389961) has the molecular formula C23H18ClFN2O3 and a molecular weight of 424.86 g/mol. Its IUPAC name is methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID163389961
Molecular FormulaC23H18ClFN2O3
Molecular Weight424.86 g/mol
Exact Mass424.10
IUPAC Namemethyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccc(Cl)c(F)c3)cn(Cc3ccc(OC)cc3)c2n1
InChIInChI=1S/C23H18ClFN2O3/c1-29-16-6-3-14(4-7-16)12-27-13-18(15-5-9-19(24)20(25)11-15)17-8-10-21(23(28)30-2)26-22(17)27/h3-11,13H,12H2,1-2H3
InChIKeyHHMJWILVQZKKSF-UHFFFAOYSA-N
XLogP5.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.86
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate with MolForge

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Related Compounds

3-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridine-6-carboxamide
CID 163389265
3-(4-chloro-3-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 163389669
methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate
CID 163389424
lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate
CID 163389563
[3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 163389338
4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
CID 163389565
6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 163389362
methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methylcyclobutyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 163389880
methyl 5-fluoro-6-(3,4,5-trichlorophenyl)pyridine-2-carboxylate
CID 134636661
6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 163389567
[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 163389977
methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate
CID 163389878

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate (CID 163389961) is methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate is COC(=O)c1ccc2c(-c3ccc(Cl)c(F)c3)cn(Cc3ccc(OC)cc3)c2n1.
What is the InChIKey of methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is HHMJWILVQZKKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3/c1-29-16-6-3-14(4-7-16)12-27-13-18(15-5-9-19(24)20(25)11-15)17-8-10-21(23(28)30-2)26-22(17)27/h3-11,13H,12H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 424.86 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 163389961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).