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

C18H17ClN4O — CID 123387320

IUPACN-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1
InChIInChI=1S/C18H17ClN4O/c1-23(2)7-6-17(24)22-14-5-3-4-12(8-14)13-9-15-16(19)11-21-18(15)20-10-13/h3-11H,1-2H3,(H,20,21)(H,22,24)
InChIKeyIPJLILHGJWXMJT-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.90
Rot. Bonds4

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

N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide (PubChem CID 123387320) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide
PubChem CID123387320
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC NameN-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1
InChIInChI=1S/C18H17ClN4O/c1-23(2)7-6-17(24)22-14-5-3-4-12(8-14)13-9-15-16(19)11-21-18(15)20-10-13/h3-11H,1-2H3,(H,20,21)(H,22,24)
InChIKeyIPJLILHGJWXMJT-UHFFFAOYSA-N
XLogP3.90
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.90
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]-3-(dimethylamino)prop-2-enamide?
The IUPAC name of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide (CID 123387320) is N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide is CN(C)C=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]-3-(dimethylamino)prop-2-enamide?
The InChIKey is IPJLILHGJWXMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-23(2)7-6-17(24)22-14-5-3-4-12(8-14)13-9-15-16(19)11-21-18(15)20-10-13/h3-11H,1-2H3,(H,20,21)(H,22,24).
What are the key properties of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide?
N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide has a molecular weight of 340.81 g/mol, XLogP of 3.90, 4 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]-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 123387320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).