2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid

C22H19N5O4 — CID 135559076

IUPAC2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid
SMILESNC(=O)Nc1cccc(-c2cc(CC(=O)O)cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1
InChIInChI=1S/C22H19N5O4/c23-19-5-4-16-18(27-19)10-17(26-16)15-7-11(8-20(28)29)6-14(21(15)30)12-2-1-3-13(9-12)25-22(24)31/h1-7,9-10,26,30H,8H2,(H2,23,27)(H,28,29)(H3,24,25,31)
InChIKeySTONCIIIDNZJJC-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.30
Rot. Bonds5

About 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid

2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid (PubChem CID 135559076) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid
PubChem CID135559076
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid
SMILESNC(=O)Nc1cccc(-c2cc(CC(=O)O)cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1
InChIInChI=1S/C22H19N5O4/c23-19-5-4-16-18(27-19)10-17(26-16)15-7-11(8-20(28)29)6-14(21(15)30)12-2-1-3-13(9-12)25-22(24)31/h1-7,9-10,26,30H,8H2,(H2,23,27)(H,28,29)(H3,24,25,31)
InChIKeySTONCIIIDNZJJC-UHFFFAOYSA-N
XLogP3.30
TPSA167.35 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid (CID 135559076) is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid is NC(=O)Nc1cccc(-c2cc(CC(=O)O)cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1.
What is the InChIKey of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid?
The InChIKey is STONCIIIDNZJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c23-19-5-4-16-18(27-19)10-17(26-16)15-7-11(8-20(28)29)6-14(21(15)30)12-2-1-3-13(9-12)25-22(24)31/h1-7,9-10,26,30H,8H2,(H2,23,27)(H,28,29)(H3,24,25,31).
What are the key properties of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid?
2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid has a molecular weight of 417.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 135559076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).