3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

C18H17N5O2 — CID 69375311

IUPAC3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESCNC(=O)Nc1ccc2c(C=C(C(N)=O)c3ccccc3)c[nH]c2n1
InChIInChI=1S/C18H17N5O2/c1-20-18(25)23-15-8-7-13-12(10-21-17(13)22-15)9-14(16(19)24)11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,24)(H3,20,21,22,23,25)
InChIKeyLJYQIGXEYYLHLG-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.34
Rot. Bonds4

About 3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (PubChem CID 69375311) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
PubChem CID69375311
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESCNC(=O)Nc1ccc2c(C=C(C(N)=O)c3ccccc3)c[nH]c2n1
InChIInChI=1S/C18H17N5O2/c1-20-18(25)23-15-8-7-13-12(10-21-17(13)22-15)9-14(16(19)24)11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,24)(H3,20,21,22,23,25)
InChIKeyLJYQIGXEYYLHLG-UHFFFAOYSA-N
XLogP2.34
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.34
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-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The IUPAC name of 3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (CID 69375311) is 3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for 3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The canonical SMILES for 3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is CNC(=O)Nc1ccc2c(C=C(C(N)=O)c3ccccc3)c[nH]c2n1.
What is the InChIKey of 3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The InChIKey is LJYQIGXEYYLHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-20-18(25)23-15-8-7-13-12(10-21-17(13)22-15)9-14(16(19)24)11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,24)(H3,20,21,22,23,25).
What are the key properties of 3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide has a molecular weight of 335.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 69375311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).