2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C23H18N4O3 — CID 69377494

IUPAC2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(Cc1cccnc1)Nc1ccc2c(C=C(C(=O)O)c3ccccc3)c[nH]c2n1
InChIInChI=1S/C23H18N4O3/c28-21(11-15-5-4-10-24-13-15)26-20-9-8-18-17(14-25-22(18)27-20)12-19(23(29)30)16-6-2-1-3-7-16/h1-10,12-14H,11H2,(H,29,30)(H2,25,26,27,28)
InChIKeyIDXOTRNCXSVPHY-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.76
Rot. Bonds6

About 2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 69377494) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID69377494
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(Cc1cccnc1)Nc1ccc2c(C=C(C(=O)O)c3ccccc3)c[nH]c2n1
InChIInChI=1S/C23H18N4O3/c28-21(11-15-5-4-10-24-13-15)26-20-9-8-18-17(14-25-22(18)27-20)12-19(23(29)30)16-6-2-1-3-7-16/h1-10,12-14H,11H2,(H,29,30)(H2,25,26,27,28)
InChIKeyIDXOTRNCXSVPHY-UHFFFAOYSA-N
XLogP3.76
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 69377494) is 2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is O=C(Cc1cccnc1)Nc1ccc2c(C=C(C(=O)O)c3ccccc3)c[nH]c2n1.
What is the InChIKey of 2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is IDXOTRNCXSVPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-21(11-15-5-4-10-24-13-15)26-20-9-8-18-17(14-25-22(18)27-20)12-19(23(29)30)16-6-2-1-3-7-16/h1-10,12-14H,11H2,(H,29,30)(H2,25,26,27,28).
What are the key properties of 2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 398.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 69377494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).