(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide

C25H21N5O — CID 155541608

IUPAC(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ncccc12
InChIInChI=1S/C25H21N5O/c31-23(26-12-10-19-15-29-24-20(19)7-4-11-27-24)9-8-17-13-21-22(16-30-25(21)28-14-17)18-5-2-1-3-6-18/h1-9,11,13-16H,10,12H2,(H,26,31)(H,27,29)(H,28,30)/b9-8+
InChIKeyGWLMPCAZVNPHSY-CMDGGOBGSA-N
MW407.48 g/mol
LogP4.48
Rot. Bonds6

About (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide

(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide (PubChem CID 155541608) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
PubChem CID155541608
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ncccc12
InChIInChI=1S/C25H21N5O/c31-23(26-12-10-19-15-29-24-20(19)7-4-11-27-24)9-8-17-13-21-22(16-30-25(21)28-14-17)18-5-2-1-3-6-18/h1-9,11,13-16H,10,12H2,(H,26,31)(H,27,29)(H,28,30)/b9-8+
InChIKeyGWLMPCAZVNPHSY-CMDGGOBGSA-N
XLogP4.48
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.48
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-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide (CID 155541608) is (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide is O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ncccc12.
What is the InChIKey of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide?
The InChIKey is GWLMPCAZVNPHSY-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H21N5O/c31-23(26-12-10-19-15-29-24-20(19)7-4-11-27-24)9-8-17-13-21-22(16-30-25(21)28-14-17)18-5-2-1-3-6-18/h1-9,11,13-16H,10,12H2,(H,26,31)(H,27,29)(H,28,30)/b9-8+.
What are the key properties of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide?
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide has a molecular weight of 407.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 155541608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).