[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

C18H16ClN3O3 — CID 167868823

IUPAC[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)C(C)OC(=O)c1ccnc2[nH]ccc12
InChIInChI=1S/C18H16ClN3O3/c1-10-9-12(19)3-4-15(10)22-17(23)11(2)25-18(24)14-6-8-21-16-13(14)5-7-20-16/h3-9,11H,1-2H3,(H,20,21)(H,22,23)
InChIKeyXEGWSXYAXDQCKG-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.71
Rot. Bonds4

About [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 167868823) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID167868823
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)C(C)OC(=O)c1ccnc2[nH]ccc12
InChIInChI=1S/C18H16ClN3O3/c1-10-9-12(19)3-4-15(10)22-17(23)11(2)25-18(24)14-6-8-21-16-13(14)5-7-20-16/h3-9,11H,1-2H3,(H,20,21)(H,22,23)
InChIKeyXEGWSXYAXDQCKG-UHFFFAOYSA-N
XLogP3.71
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 167909303
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 167757002
(2-bromo-5-chlorophenyl)methyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 167959993
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
N-(4-chloro-2-methylphenyl)-2-(4-ethoxyphenoxy)propanamide
CID 53267118
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7835026
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888887
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529625
N-(4-chloro-2-methylphenyl)-2-(3,5-dimethylphenoxy)propanamide
CID 53266190

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (CID 167868823) is [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is Cc1cc(Cl)ccc1NC(=O)C(C)OC(=O)c1ccnc2[nH]ccc12.
What is the InChIKey of [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is XEGWSXYAXDQCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-10-9-12(19)3-4-15(10)22-17(23)11(2)25-18(24)14-6-8-21-16-13(14)5-7-20-16/h3-9,11H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 357.80 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 167868823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).