2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C24H19N3O3 — CID 69377292

IUPAC2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(Cc1ccccc1)Nc1ccnc2[nH]cc(C=C(C(=O)O)c3ccccc3)c12
InChIInChI=1S/C24H19N3O3/c28-21(13-16-7-3-1-4-8-16)27-20-11-12-25-23-22(20)18(15-26-23)14-19(24(29)30)17-9-5-2-6-10-17/h1-12,14-15H,13H2,(H,29,30)(H2,25,26,27,28)
InChIKeyDIJDHTDRXSCSPV-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.37
Rot. Bonds6

About 2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 69377292) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID69377292
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(Cc1ccccc1)Nc1ccnc2[nH]cc(C=C(C(=O)O)c3ccccc3)c12
InChIInChI=1S/C24H19N3O3/c28-21(13-16-7-3-1-4-8-16)27-20-11-12-25-23-22(20)18(15-26-23)14-19(24(29)30)17-9-5-2-6-10-17/h1-12,14-15H,13H2,(H,29,30)(H2,25,26,27,28)
InChIKeyDIJDHTDRXSCSPV-UHFFFAOYSA-N
XLogP4.37
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 69377292) is 2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is O=C(Cc1ccccc1)Nc1ccnc2[nH]cc(C=C(C(=O)O)c3ccccc3)c12.
What is the InChIKey of 2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is DIJDHTDRXSCSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c28-21(13-16-7-3-1-4-8-16)27-20-11-12-25-23-22(20)18(15-26-23)14-19(24(29)30)17-9-5-2-6-10-17/h1-12,14-15H,13H2,(H,29,30)(H2,25,26,27,28).
What are the key properties of 2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 397.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 69377292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).