3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C18H15N3O3 — CID 69011596

IUPAC3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c[nH]c2ncc(NC(=O)Cc3ccccc3)cc12
InChIInChI=1S/C18H15N3O3/c22-16(8-12-4-2-1-3-5-12)21-14-9-15-13(6-7-17(23)24)10-19-18(15)20-11-14/h1-7,9-11H,8H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyIOQNVPGHDQDUDC-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.84
Rot. Bonds5

About 3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 69011596) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID69011596
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c[nH]c2ncc(NC(=O)Cc3ccccc3)cc12
InChIInChI=1S/C18H15N3O3/c22-16(8-12-4-2-1-3-5-12)21-14-9-15-13(6-7-17(23)24)10-19-18(15)20-11-14/h1-7,9-11H,8H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyIOQNVPGHDQDUDC-UHFFFAOYSA-N
XLogP2.84
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.84
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

(Z)-2-phenyl-3-[5-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69376197
N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 71001378
3-[5-[[2-(4-acetamidophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69376268
(E)-3-(5-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 118264157
N-[(4-fluorophenyl)methyl]-5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 11384085
(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374205
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69010992
3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374513
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 69376484
2-(4-fluorophenyl)-N-[3-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl]acetamide
CID 78319228
tert-butyl N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377561
tert-butyl N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377566

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 69011596) is 3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is O=C(O)C=Cc1c[nH]c2ncc(NC(=O)Cc3ccccc3)cc12.
What is the InChIKey of 3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is IOQNVPGHDQDUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-16(8-12-4-2-1-3-5-12)21-14-9-15-13(6-7-17(23)24)10-19-18(15)20-11-14/h1-7,9-11H,8H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 69011596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).