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

C26H22N4O — CID 134145833

IUPAC(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C26H22N4O/c31-25(27-13-12-20-16-28-24-9-5-4-8-21(20)24)11-10-18-14-22-23(17-30-26(22)29-15-18)19-6-2-1-3-7-19/h1-11,14-17,28H,12-13H2,(H,27,31)(H,29,30)/b11-10+
InChIKeyWFBOQWROZRZPPU-ZHACJKMWSA-N
MW406.49 g/mol
LogP5.08
Rot. Bonds6

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

(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (PubChem CID 134145833) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
PubChem CID134145833
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C26H22N4O/c31-25(27-13-12-20-16-28-24-9-5-4-8-21(20)24)11-10-18-14-22-23(17-30-26(22)29-15-18)19-6-2-1-3-7-19/h1-11,14-17,28H,12-13H2,(H,27,31)(H,29,30)/b11-10+
InChIKeyWFBOQWROZRZPPU-ZHACJKMWSA-N
XLogP5.08
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (CID 134145833) is (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The InChIKey is WFBOQWROZRZPPU-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H22N4O/c31-25(27-13-12-20-16-28-24-9-5-4-8-21(20)24)11-10-18-14-22-23(17-30-26(22)29-15-18)19-6-2-1-3-7-19/h1-11,14-17,28H,12-13H2,(H,27,31)(H,29,30)/b11-10+.
What are the key properties of (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide has a molecular weight of 406.49 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 134145833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).