3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid

C14H11N3O2 — CID 58086793

IUPAC3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C14H11N3O2/c18-14(19)9-2-1-3-10(8-9)17-12-5-7-16-13-11(12)4-6-15-13/h1-8H,(H,18,19)(H2,15,16,17)
InChIKeyHRVJIWXHTAHQOZ-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.00
Rot. Bonds3

About 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid

3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid (PubChem CID 58086793) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid
PubChem CID58086793
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C14H11N3O2/c18-14(19)9-2-1-3-10(8-9)17-12-5-7-16-13-11(12)4-6-15-13/h1-8H,(H,18,19)(H2,15,16,17)
InChIKeyHRVJIWXHTAHQOZ-UHFFFAOYSA-N
XLogP3.00
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid?
The IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid (CID 58086793) is 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid.
What is the SMILES notation for 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid?
The canonical SMILES for 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid is O=C(O)c1cccc(Nc2ccnc3[nH]ccc23)c1.
What is the InChIKey of 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid?
The InChIKey is HRVJIWXHTAHQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-14(19)9-2-1-3-10(8-9)17-12-5-7-16-13-11(12)4-6-15-13/h1-8H,(H,18,19)(H2,15,16,17).
What are the key properties of 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid?
3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid is sourced from PubChem (CID 58086793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).