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

C18H15N3O3 — CID 69374897

IUPAC2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(C(=Cc2c[nH]c3ncccc23)C(=O)O)cc1
InChIInChI=1S/C18H15N3O3/c1-11(22)21-14-6-4-12(5-7-14)16(18(23)24)9-13-10-20-17-15(13)3-2-8-19-17/h2-10H,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyHARBYPKNGPDPFL-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.15
Rot. Bonds4

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

2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid (PubChem CID 69374897) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
PubChem CID69374897
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(C(=Cc2c[nH]c3ncccc23)C(=O)O)cc1
InChIInChI=1S/C18H15N3O3/c1-11(22)21-14-6-4-12(5-7-14)16(18(23)24)9-13-10-20-17-15(13)3-2-8-19-17/h2-10H,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyHARBYPKNGPDPFL-UHFFFAOYSA-N
XLogP3.15
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.15
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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Related Compounds

(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 18400612
2-(3,4-dimethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375111
N-methyl-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377006
2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375742
2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377008
2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69376729
(Z)-2-(1-methylindol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 18400885
1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 69375076
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 69376484
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
(E)-2-cyano-N-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 5427071
3-[5-[[2-(4-acetamidophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69376268

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The IUPAC name of 2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid (CID 69374897) is 2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid is CC(=O)Nc1ccc(C(=Cc2c[nH]c3ncccc23)C(=O)O)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The InChIKey is HARBYPKNGPDPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-11(22)21-14-6-4-12(5-7-14)16(18(23)24)9-13-10-20-17-15(13)3-2-8-19-17/h2-10H,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid has a molecular weight of 321.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 69374897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).