lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate

C18H15ClFLiN2O3 — CID 163389563

IUPAClithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCC(C)(CO)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)[O-])nc21.[Li+]
InChIInChI=1S/C18H16ClFN2O3.Li/c1-18(2,9-23)22-8-12(10-3-5-13(19)14(20)7-10)11-4-6-15(17(24)25)21-16(11)22;/h3-8,23H,9H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyJDNVBJCAXYTVCO-UHFFFAOYSA-M
MW368.72 g/mol
LogP-0.41
Rot. Bonds4

About lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate

lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 163389563) has the molecular formula C18H15ClFLiN2O3 and a molecular weight of 368.72 g/mol. Its IUPAC name is lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namelithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID163389563
Molecular FormulaC18H15ClFLiN2O3
Molecular Weight368.72 g/mol
Exact Mass368.09
IUPAC Namelithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCC(C)(CO)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)[O-])nc21.[Li+]
InChIInChI=1S/C18H16ClFN2O3.Li/c1-18(2,9-23)22-8-12(10-3-5-13(19)14(20)7-10)11-4-6-15(17(24)25)21-16(11)22;/h3-8,23H,9H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyJDNVBJCAXYTVCO-UHFFFAOYSA-M
XLogP-0.41
TPSA78.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.72
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
3-(4-chloro-3-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 163389669
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
2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide
CID 170938161
6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine
CID 163389982
3-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridine-6-carboxamide
CID 163389265
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
methyl 3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
CID 163389961
[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
6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid
CID 163389562
[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 175737945
methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate
CID 163389424

Frequently Asked Questions

What is the IUPAC name of lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate (CID 163389563) is lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate is CC(C)(CO)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)[O-])nc21.[Li+].
What is the InChIKey of lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is JDNVBJCAXYTVCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16ClFN2O3.Li/c1-18(2,9-23)22-8-12(10-3-5-13(19)14(20)7-10)11-4-6-15(17(24)25)21-16(11)22;/h3-8,23H,9H2,1-2H3,(H,24,25);/q;+1/p-1.
What are the key properties of lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate?
lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 368.72 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 163389563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).