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

C23H20ClN3O2 — CID 25123577

IUPAC3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3)c(Cl)c12
InChIInChI=1S/C23H20ClN3O2/c1-27(2)23(28)15-8-6-7-14(11-15)17-12-25-22-20(21(17)24)18(13-26-22)16-9-4-5-10-19(16)29-3/h4-13H,1-3H3,(H,25,26)
InChIKeyVEURRBYVLQYTEN-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.26
Rot. Bonds4

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

3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25123577) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25123577
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3)c(Cl)c12
InChIInChI=1S/C23H20ClN3O2/c1-27(2)23(28)15-8-6-7-14(11-15)17-12-25-22-20(21(17)24)18(13-26-22)16-9-4-5-10-19(16)29-3/h4-13H,1-3H3,(H,25,26)
InChIKeyVEURRBYVLQYTEN-UHFFFAOYSA-N
XLogP5.26
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25123577) is 3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3)c(Cl)c12.
What is the InChIKey of 3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is VEURRBYVLQYTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-27(2)23(28)15-8-6-7-14(11-15)17-12-25-22-20(21(17)24)18(13-26-22)16-9-4-5-10-19(16)29-3/h4-13H,1-3H3,(H,25,26).
What are the key properties of 3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 405.89 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25123577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).