(E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid

C18H15N3O3 — CID 18400911

IUPAC(E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
SMILESCC(=O)Nc1cnc2[nH]cc(/C=C(/C(=O)O)c3ccccc3)c2c1
InChIInChI=1S/C18H15N3O3/c1-11(22)21-14-8-15-13(9-19-17(15)20-10-14)7-16(18(23)24)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)(H,21,22)(H,23,24)/b16-7+
InChIKeyHQZWOIXGXRTBBP-FRKPEAEDSA-N
MW321.34 g/mol
LogP3.15
Rot. Bonds4

About (E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid

(E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid (PubChem CID 18400911) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
PubChem CID18400911
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
SMILESCC(=O)Nc1cnc2[nH]cc(/C=C(/C(=O)O)c3ccccc3)c2c1
InChIInChI=1S/C18H15N3O3/c1-11(22)21-14-8-15-13(9-19-17(15)20-10-14)7-16(18(23)24)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)(H,21,22)(H,23,24)/b16-7+
InChIKeyHQZWOIXGXRTBBP-FRKPEAEDSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid (CID 18400911) is (E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid is CC(=O)Nc1cnc2[nH]cc(/C=C(/C(=O)O)c3ccccc3)c2c1.
What is the InChIKey of (E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
The InChIKey is HQZWOIXGXRTBBP-FRKPEAEDSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-11(22)21-14-8-15-13(9-19-17(15)20-10-14)7-16(18(23)24)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)(H,21,22)(H,23,24)/b16-7+.
What are the key properties of (E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
(E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-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 (E)-3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 18400911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).