2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid

C24H20N4O3 — CID 135308370

IUPAC2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid
SMILESC=CC(=O)Nc1ccc(CCn2ccc3cc(-c4cc(C(=O)O)ccn4)ncc32)cc1
InChIInChI=1S/C24H20N4O3/c1-2-23(29)27-19-5-3-16(4-6-19)8-11-28-12-9-17-13-21(26-15-22(17)28)20-14-18(24(30)31)7-10-25-20/h2-7,9-10,12-15H,1,8,11H2,(H,27,29)(H,30,31)
InChIKeyWFYWSEQHYNZNEE-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.16
Rot. Bonds7

About 2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid

2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid (PubChem CID 135308370) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid
PubChem CID135308370
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid
SMILESC=CC(=O)Nc1ccc(CCn2ccc3cc(-c4cc(C(=O)O)ccn4)ncc32)cc1
InChIInChI=1S/C24H20N4O3/c1-2-23(29)27-19-5-3-16(4-6-19)8-11-28-12-9-17-13-21(26-15-22(17)28)20-14-18(24(30)31)7-10-25-20/h2-7,9-10,12-15H,1,8,11H2,(H,27,29)(H,30,31)
InChIKeyWFYWSEQHYNZNEE-UHFFFAOYSA-N
XLogP4.16
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid (CID 135308370) is 2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid is C=CC(=O)Nc1ccc(CCn2ccc3cc(-c4cc(C(=O)O)ccn4)ncc32)cc1.
What is the InChIKey of 2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid?
The InChIKey is WFYWSEQHYNZNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-2-23(29)27-19-5-3-16(4-6-19)8-11-28-12-9-17-13-21(26-15-22(17)28)20-14-18(24(30)31)7-10-25-20/h2-7,9-10,12-15H,1,8,11H2,(H,27,29)(H,30,31).
What are the key properties of 2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid?
2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(prop-2-enoylamino)phenyl]ethyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 135308370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).