4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

C22H19N5O3 — CID 44530161

IUPAC4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESNCCC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1
InChIInChI=1S/C22H19N5O3/c23-8-7-20(28)27-19-6-5-15(10-24-19)16-9-17-18(12-26-21(17)25-11-16)13-1-3-14(4-2-13)22(29)30/h1-6,9-12H,7-8,23H2,(H,25,26)(H,29,30)(H,24,27,28)
InChIKeyDWUKCBKJHHHHPG-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.28
Rot. Bonds6

About 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 44530161) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID44530161
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESNCCC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1
InChIInChI=1S/C22H19N5O3/c23-8-7-20(28)27-19-6-5-15(10-24-19)16-9-17-18(12-26-21(17)25-11-16)13-1-3-14(4-2-13)22(29)30/h1-6,9-12H,7-8,23H2,(H,25,26)(H,29,30)(H,24,27,28)
InChIKeyDWUKCBKJHHHHPG-UHFFFAOYSA-N
XLogP3.28
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 44530161) is 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is NCCC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1.
What is the InChIKey of 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is DWUKCBKJHHHHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c23-8-7-20(28)27-19-6-5-15(10-24-19)16-9-17-18(12-26-21(17)25-11-16)13-1-3-14(4-2-13)22(29)30/h1-6,9-12H,7-8,23H2,(H,25,26)(H,29,30)(H,24,27,28).
What are the key properties of 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 401.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 44530161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).