3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide

C26H22N4O2 — CID 71555745

IUPAC3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide
SMILESO=C(C#Cc1ccccc1)Nc1cccc(CCC(=O)NCc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C26H22N4O2/c31-24(29-18-21-13-15-27-26-23(21)14-16-28-26)11-10-20-7-4-8-22(17-20)30-25(32)12-9-19-5-2-1-3-6-19/h1-8,13-17H,10-11,18H2,(H,27,28)(H,29,31)(H,30,32)
InChIKeyBFDBDIFAOOMUDI-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.80
Rot. Bonds6

About 3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide

3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide (PubChem CID 71555745) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide
PubChem CID71555745
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide
SMILESO=C(C#Cc1ccccc1)Nc1cccc(CCC(=O)NCc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C26H22N4O2/c31-24(29-18-21-13-15-27-26-23(21)14-16-28-26)11-10-20-7-4-8-22(17-20)30-25(32)12-9-19-5-2-1-3-6-19/h1-8,13-17H,10-11,18H2,(H,27,28)(H,29,31)(H,30,32)
InChIKeyBFDBDIFAOOMUDI-UHFFFAOYSA-N
XLogP3.80
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide (CID 71555745) is 3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide is O=C(C#Cc1ccccc1)Nc1cccc(CCC(=O)NCc2ccnc3[nH]ccc23)c1.
What is the InChIKey of 3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide?
The InChIKey is BFDBDIFAOOMUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c31-24(29-18-21-13-15-27-26-23(21)14-16-28-26)11-10-20-7-4-8-22(17-20)30-25(32)12-9-19-5-2-1-3-6-19/h1-8,13-17H,10-11,18H2,(H,27,28)(H,29,31)(H,30,32).
What are the key properties of 3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide?
3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide has a molecular weight of 422.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 71555745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).