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

C20H17N3O — CID 118709557

IUPAC3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1
InChIInChI=1S/C20H17N3O/c1-24-17-7-5-13(6-8-17)19-12-23-20-18(19)10-15(11-22-20)14-3-2-4-16(21)9-14/h2-12H,21H2,1H3,(H,22,23)
InChIKeyICDSSKYZLVVDDA-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.49
Rot. Bonds3

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

3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 118709557) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID118709557
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1
InChIInChI=1S/C20H17N3O/c1-24-17-7-5-13(6-8-17)19-12-23-20-18(19)10-15(11-22-20)14-3-2-4-16(21)9-14/h2-12H,21H2,1H3,(H,22,23)
InChIKeyICDSSKYZLVVDDA-UHFFFAOYSA-N
XLogP4.49
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 118709557) is 3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is COc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The InChIKey is ICDSSKYZLVVDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-24-17-7-5-13(6-8-17)19-12-23-20-18(19)10-15(11-22-20)14-3-2-4-16(21)9-14/h2-12H,21H2,1H3,(H,22,23).
What are the key properties of 3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 315.38 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 118709557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).