(Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C22H22N4O3 — CID 69376620

IUPAC(Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1c[nH]c2nccc(NC(=O)N3CCCCC3)c12)c1ccccc1
InChIInChI=1S/C22H22N4O3/c27-21(28)17(15-7-3-1-4-8-15)13-16-14-24-20-19(16)18(9-10-23-20)25-22(29)26-11-5-2-6-12-26/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,27,28)(H2,23,24,25,29)/b17-13-
InChIKeyGKYGMKLNBHKIQM-LGMDPLHJSA-N
MW390.44 g/mol
LogP4.21
Rot. Bonds4

About (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

(Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 69376620) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID69376620
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1c[nH]c2nccc(NC(=O)N3CCCCC3)c12)c1ccccc1
InChIInChI=1S/C22H22N4O3/c27-21(28)17(15-7-3-1-4-8-15)13-16-14-24-20-19(16)18(9-10-23-20)25-22(29)26-11-5-2-6-12-26/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,27,28)(H2,23,24,25,29)/b17-13-
InChIKeyGKYGMKLNBHKIQM-LGMDPLHJSA-N
XLogP4.21
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 18400731
(Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69377179
3-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375385
(E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 18400877
2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69375244
N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide
CID 69376502
3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375949
3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69376036
2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69374343
1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 69375076
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
N-(1H-indol-3-yl)pyrrolidine-1-carboxamide
CID 7615879

Frequently Asked Questions

What is the IUPAC name of (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 69376620) is (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is O=C(O)/C(=C\c1c[nH]c2nccc(NC(=O)N3CCCCC3)c12)c1ccccc1.
What is the InChIKey of (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is GKYGMKLNBHKIQM-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-21(28)17(15-7-3-1-4-8-15)13-16-14-24-20-19(16)18(9-10-23-20)25-22(29)26-11-5-2-6-12-26/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,27,28)(H2,23,24,25,29)/b17-13-.
What are the key properties of (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
(Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 390.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 69376620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).