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

C19H16N4 — CID 118709560

IUPAC3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESNc1cccc(-c2cnc3[nH]cc(-c4cccc(N)c4)c3c2)c1
InChIInChI=1S/C19H16N4/c20-15-5-1-3-12(7-15)14-9-17-18(11-23-19(17)22-10-14)13-4-2-6-16(21)8-13/h1-11H,20-21H2,(H,22,23)
InChIKeyJJJVOTZIZKBGMI-UHFFFAOYSA-N
MW300.37 g/mol
LogP4.06
Rot. Bonds2

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

3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 118709560) has the molecular formula C19H16N4 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID118709560
Molecular FormulaC19H16N4
Molecular Weight300.37 g/mol
Exact Mass300.14
IUPAC Name3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESNc1cccc(-c2cnc3[nH]cc(-c4cccc(N)c4)c3c2)c1
InChIInChI=1S/C19H16N4/c20-15-5-1-3-12(7-15)14-9-17-18(11-23-19(17)22-10-14)13-4-2-6-16(21)8-13/h1-11H,20-21H2,(H,22,23)
InChIKeyJJJVOTZIZKBGMI-UHFFFAOYSA-N
XLogP4.06
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.06
H-Bond Donors ≤ 53
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-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The IUPAC name of 3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 118709560) is 3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.
What is the SMILES notation for 3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The canonical SMILES for 3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is Nc1cccc(-c2cnc3[nH]cc(-c4cccc(N)c4)c3c2)c1.
What is the InChIKey of 3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The InChIKey is JJJVOTZIZKBGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4/c20-15-5-1-3-12(7-15)14-9-17-18(11-23-19(17)22-10-14)13-4-2-6-16(21)8-13/h1-11H,20-21H2,(H,22,23).
What are the key properties of 3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 300.37 g/mol, XLogP of 4.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 118709560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).