3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

C21H19N3O2 — CID 118709559

IUPAC3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESCOc1cc(OC)cc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1
InChIInChI=1S/C21H19N3O2/c1-25-17-7-14(8-18(10-17)26-2)20-12-24-21-19(20)9-15(11-23-21)13-4-3-5-16(22)6-13/h3-12H,22H2,1-2H3,(H,23,24)
InChIKeyJWCOVAQAOCRONX-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.50
Rot. Bonds4

About 3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 118709559) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID118709559
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESCOc1cc(OC)cc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1
InChIInChI=1S/C21H19N3O2/c1-25-17-7-14(8-18(10-17)26-2)20-12-24-21-19(20)9-15(11-23-21)13-4-3-5-16(22)6-13/h3-12H,22H2,1-2H3,(H,23,24)
InChIKeyJWCOVAQAOCRONX-UHFFFAOYSA-N
XLogP4.50
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The IUPAC name of 3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 118709559) is 3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.
What is the SMILES notation for 3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The canonical SMILES for 3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is COc1cc(OC)cc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1.
What is the InChIKey of 3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The InChIKey is JWCOVAQAOCRONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-25-17-7-14(8-18(10-17)26-2)20-12-24-21-19(20)9-15(11-23-21)13-4-3-5-16(22)6-13/h3-12H,22H2,1-2H3,(H,23,24).
What are the key properties of 3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 345.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 118709559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).