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

C23H20ClN3O3 — CID 25059242

IUPAC3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(O)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C23H20ClN3O3/c1-27(2)23(29)17-8-13(10-19(24)21(17)28)14-9-16-18(12-26-22(16)25-11-14)15-6-4-5-7-20(15)30-3/h4-12,28H,1-3H3,(H,25,26)
InChIKeyCBXONCVUTNMLQS-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.97
Rot. Bonds4

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

3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25059242) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25059242
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(O)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C23H20ClN3O3/c1-27(2)23(29)17-8-13(10-19(24)21(17)28)14-9-16-18(12-26-22(16)25-11-14)15-6-4-5-7-20(15)30-3/h4-12,28H,1-3H3,(H,25,26)
InChIKeyCBXONCVUTNMLQS-UHFFFAOYSA-N
XLogP4.97
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25059242) is 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(O)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is CBXONCVUTNMLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-27(2)23(29)17-8-13(10-19(24)21(17)28)14-9-16-18(12-26-22(16)25-11-14)15-6-4-5-7-20(15)30-3/h4-12,28H,1-3H3,(H,25,26).
What are the key properties of 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 421.88 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25059242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).