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

C31H25N5O — CID 122421899

IUPACN-[3-[3-[2-(2-phenylethyl)-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(CCc6ccccc6)cc45)c3c2)c1
InChIInChI=1S/C31H25N5O/c1-2-29(37)35-23-10-6-9-21(15-23)22-16-26-28(19-34-30(26)33-18-22)25-13-14-32-31-27(25)17-24(36-31)12-11-20-7-4-3-5-8-20/h2-10,13-19H,1,11-12H2,(H,32,36)(H,33,34)(H,35,37)
InChIKeyJAZXADZZQIAADY-UHFFFAOYSA-N
MW483.58 g/mol
LogP6.68
Rot. Bonds7

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

N-[3-[3-[2-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421899) has the molecular formula C31H25N5O and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[3-[3-[2-(2-phenylethyl)-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-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421899
Molecular FormulaC31H25N5O
Molecular Weight483.58 g/mol
Exact Mass483.21
IUPAC NameN-[3-[3-[2-(2-phenylethyl)-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(CCc6ccccc6)cc45)c3c2)c1
InChIInChI=1S/C31H25N5O/c1-2-29(37)35-23-10-6-9-21(15-23)22-16-26-28(19-34-30(26)33-18-22)25-13-14-32-31-27(25)17-24(36-31)12-11-20-7-4-3-5-8-20/h2-10,13-19H,1,11-12H2,(H,32,36)(H,33,34)(H,35,37)
InChIKeyJAZXADZZQIAADY-UHFFFAOYSA-N
XLogP6.68
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(2-phenylethyl)-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-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421899) is N-[3-[3-[2-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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(CCc6ccccc6)cc45)c3c2)c1.
What is the InChIKey of N-[3-[3-[2-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is JAZXADZZQIAADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O/c1-2-29(37)35-23-10-6-9-21(15-23)22-16-26-28(19-34-30(26)33-18-22)25-13-14-32-31-27(25)17-24(36-31)12-11-20-7-4-3-5-8-20/h2-10,13-19H,1,11-12H2,(H,32,36)(H,33,34)(H,35,37).
What are the key properties of N-[3-[3-[2-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[3-[3-[2-(2-phenylethyl)-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 483.58 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(2-phenylethyl)-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 122421899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).