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

C21H15ClN4O — CID 122421701

IUPACN-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cncc(Cl)c4)c3c2)c1
InChIInChI=1S/C21H15ClN4O/c1-2-20(27)26-17-5-3-4-13(7-17)14-8-18-19(12-25-21(18)24-10-14)15-6-16(22)11-23-9-15/h2-12H,1H2,(H,24,25)(H,26,27)
InChIKeyRSBIABUZZCBWNR-UHFFFAOYSA-N
MW374.83 g/mol
LogP5.07
Rot. Bonds4

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

N-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421701) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is N-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421701
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC NameN-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cncc(Cl)c4)c3c2)c1
InChIInChI=1S/C21H15ClN4O/c1-2-20(27)26-17-5-3-4-13(7-17)14-8-18-19(12-25-21(18)24-10-14)15-6-16(22)11-23-9-15/h2-12H,1H2,(H,24,25)(H,26,27)
InChIKeyRSBIABUZZCBWNR-UHFFFAOYSA-N
XLogP5.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.83
LogP ≤ 55.07
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-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421701) is N-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cncc(Cl)c4)c3c2)c1.
What is the InChIKey of N-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is RSBIABUZZCBWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O/c1-2-20(27)26-17-5-3-4-13(7-17)14-8-18-19(12-25-21(18)24-10-14)15-6-16(22)11-23-9-15/h2-12H,1H2,(H,24,25)(H,26,27).
What are the key properties of N-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 374.83 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(5-chloro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122421701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).