3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

C24H21N5O2 — CID 69375949

IUPAC3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nccc(NC(=O)NCc3ccccc3)c12)c1ccccc1
InChIInChI=1S/C24H21N5O2/c25-22(30)19(17-9-5-2-6-10-17)13-18-15-27-23-21(18)20(11-12-26-23)29-24(31)28-14-16-7-3-1-4-8-16/h1-13,15H,14H2,(H2,25,30)(H3,26,27,28,29,31)
InChIKeyREHLJBQUQNHMEA-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.91
Rot. Bonds6

About 3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (PubChem CID 69375949) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
PubChem CID69375949
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nccc(NC(=O)NCc3ccccc3)c12)c1ccccc1
InChIInChI=1S/C24H21N5O2/c25-22(30)19(17-9-5-2-6-10-17)13-18-15-27-23-21(18)20(11-12-26-23)29-24(31)28-14-16-7-3-1-4-8-16/h1-13,15H,14H2,(H2,25,30)(H3,26,27,28,29,31)
InChIKeyREHLJBQUQNHMEA-UHFFFAOYSA-N
XLogP3.91
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.91
H-Bond Donors ≤ 54
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 3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The IUPAC name of 3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (CID 69375949) is 3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for 3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The canonical SMILES for 3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is NC(=O)C(=Cc1c[nH]c2nccc(NC(=O)NCc3ccccc3)c12)c1ccccc1.
What is the InChIKey of 3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The InChIKey is REHLJBQUQNHMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-22(30)19(17-9-5-2-6-10-17)13-18-15-27-23-21(18)20(11-12-26-23)29-24(31)28-14-16-7-3-1-4-8-16/h1-13,15H,14H2,(H2,25,30)(H3,26,27,28,29,31).
What are the key properties of 3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide has a molecular weight of 411.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 69375949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).