N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C25H21N5O — CID 122421275

IUPACN-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]c(CC)cc45)c3c2)c1
InChIInChI=1S/C25H21N5O/c1-3-17-12-21-19(8-9-26-25(21)30-17)22-14-28-24-20(22)11-16(13-27-24)15-6-5-7-18(10-15)29-23(31)4-2/h4-14H,2-3H2,1H3,(H,26,30)(H,27,28)(H,29,31)
InChIKeyOPIVTEQQTBWONN-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.46
Rot. Bonds5

About N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421275) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421275
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC NameN-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]c(CC)cc45)c3c2)c1
InChIInChI=1S/C25H21N5O/c1-3-17-12-21-19(8-9-26-25(21)30-17)22-14-28-24-20(22)11-16(13-27-24)15-6-5-7-18(10-15)29-23(31)4-2/h4-14H,2-3H2,1H3,(H,26,30)(H,27,28)(H,29,31)
InChIKeyOPIVTEQQTBWONN-UHFFFAOYSA-N
XLogP5.46
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.46
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 N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421275) is N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]c(CC)cc45)c3c2)c1.
What is the InChIKey of N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is OPIVTEQQTBWONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c1-3-17-12-21-19(8-9-26-25(21)30-17)22-14-28-24-20(22)11-16(13-27-24)15-6-5-7-18(10-15)29-23(31)4-2/h4-14H,2-3H2,1H3,(H,26,30)(H,27,28)(H,29,31).
What are the key properties of N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 407.48 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122421275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).