3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline

C14H13N3 — CID 59362788

IUPAC3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
SMILESNc1cccc(Cc2c[nH]c3ncccc23)c1
InChIInChI=1S/C14H13N3/c15-12-4-1-3-10(8-12)7-11-9-17-14-13(11)5-2-6-16-14/h1-6,8-9H,7,15H2,(H,16,17)
InChIKeyDBYWQFPEZKVDOT-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.74
Rot. Bonds2

About 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline

3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline (PubChem CID 59362788) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
PubChem CID59362788
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
SMILESNc1cccc(Cc2c[nH]c3ncccc23)c1
InChIInChI=1S/C14H13N3/c15-12-4-1-3-10(8-12)7-11-9-17-14-13(11)5-2-6-16-14/h1-6,8-9H,7,15H2,(H,16,17)
InChIKeyDBYWQFPEZKVDOT-UHFFFAOYSA-N
XLogP2.74
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline (CID 59362788) is 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The canonical SMILES for 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline is Nc1cccc(Cc2c[nH]c3ncccc23)c1.
What is the InChIKey of 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The InChIKey is DBYWQFPEZKVDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c15-12-4-1-3-10(8-12)7-11-9-17-14-13(11)5-2-6-16-14/h1-6,8-9H,7,15H2,(H,16,17).
What are the key properties of 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline has a molecular weight of 223.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 59362788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).