N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide

C19H19ClN4O — CID 123462073

IUPACN-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1
InChIInChI=1S/C19H19ClN4O/c1-24(2)8-4-7-18(25)23-15-6-3-5-13(9-15)14-10-16-17(20)12-22-19(16)21-11-14/h3-7,9-12H,8H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyQLAKLVIXUIVHNO-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.94
Rot. Bonds5

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

N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 123462073) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID123462073
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC NameN-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1
InChIInChI=1S/C19H19ClN4O/c1-24(2)8-4-7-18(25)23-15-6-3-5-13(9-15)14-10-16-17(20)12-22-19(16)21-11-14/h3-7,9-12H,8H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyQLAKLVIXUIVHNO-UHFFFAOYSA-N
XLogP3.94
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.94
H-Bond Donors ≤ 52
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-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide (CID 123462073) is N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.
What is the InChIKey of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is QLAKLVIXUIVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-24(2)8-4-7-18(25)23-15-6-3-5-13(9-15)14-10-16-17(20)12-22-19(16)21-11-14/h3-7,9-12H,8H2,1-2H3,(H,21,22)(H,23,25).
What are the key properties of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide?
N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 354.84 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 123462073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).