N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide

C23H20ClN3O2 — CID 72737421

IUPACN-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
SMILESCOc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNC(C)=O)c2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-14(28)25-12-15-4-3-5-17(10-15)21-20-11-18(24)13-26-23(20)27-22(21)16-6-8-19(29-2)9-7-16/h3-11,13H,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyBMJSEYJIDYDZSX-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.20
Rot. Bonds5

About N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide

N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide (PubChem CID 72737421) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
PubChem CID72737421
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC NameN-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
SMILESCOc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNC(C)=O)c2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-14(28)25-12-15-4-3-5-17(10-15)21-20-11-18(24)13-26-23(20)27-22(21)16-6-8-19(29-2)9-7-16/h3-11,13H,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyBMJSEYJIDYDZSX-UHFFFAOYSA-N
XLogP5.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide (CID 72737421) is N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide is COc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNC(C)=O)c2)cc1.
What is the InChIKey of N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
The InChIKey is BMJSEYJIDYDZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-14(28)25-12-15-4-3-5-17(10-15)21-20-11-18(24)13-26-23(20)27-22(21)16-6-8-19(29-2)9-7-16/h3-11,13H,12H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide has a molecular weight of 405.89 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 72737421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).