3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid

C25H26N4O3 — CID 140752226

IUPAC3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)O)cc32)cc1
InChIInChI=1S/C25H26N4O3/c1-17-24(22(30)16-28-12-4-3-5-13-28)25-21(14-18(15-27-25)6-11-23(31)32)29(17)20-9-7-19(26-2)8-10-20/h7-10,14-15H,3-6,11-13,16H2,1H3,(H,31,32)
InChIKeyHZTCJMKHRLFKSY-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.57
Rot. Bonds7

About 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid

3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid (PubChem CID 140752226) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid
PubChem CID140752226
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)O)cc32)cc1
InChIInChI=1S/C25H26N4O3/c1-17-24(22(30)16-28-12-4-3-5-13-28)25-21(14-18(15-27-25)6-11-23(31)32)29(17)20-9-7-19(26-2)8-10-20/h7-10,14-15H,3-6,11-13,16H2,1H3,(H,31,32)
InChIKeyHZTCJMKHRLFKSY-UHFFFAOYSA-N
XLogP4.57
TPSA79.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic 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 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid?
The IUPAC name of 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid (CID 140752226) is 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)O)cc32)cc1.
What is the InChIKey of 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid?
The InChIKey is HZTCJMKHRLFKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-24(22(30)16-28-12-4-3-5-13-28)25-21(14-18(15-27-25)6-11-23(31)32)29(17)20-9-7-19(26-2)8-10-20/h7-10,14-15H,3-6,11-13,16H2,1H3,(H,31,32).
What are the key properties of 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid?
3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid has a molecular weight of 430.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid is sourced from PubChem (CID 140752226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).