(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one

C21H25N3O2 — CID 146107889

IUPAC(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one
SMILESCC1Cc2cnccc2N1C(=O)/C=C/c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C21H25N3O2/c1-16-14-18-15-22-11-10-20(18)24(16)21(25)9-6-17-4-7-19(8-5-17)26-13-12-23(2)3/h4-11,15-16H,12-14H2,1-3H3/b9-6+
InChIKeyRVIVFIQCWGSUGN-RMKNXTFCSA-N
MW351.45 g/mol
LogP3.01
Rot. Bonds6

About (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one

(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one (PubChem CID 146107889) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one
PubChem CID146107889
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one
SMILESCC1Cc2cnccc2N1C(=O)/C=C/c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C21H25N3O2/c1-16-14-18-15-22-11-10-20(18)24(16)21(25)9-6-17-4-7-19(8-5-17)26-13-12-23(2)3/h4-11,15-16H,12-14H2,1-3H3/b9-6+
InChIKeyRVIVFIQCWGSUGN-RMKNXTFCSA-N
XLogP3.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one (CID 146107889) is (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one is CC1Cc2cnccc2N1C(=O)/C=C/c1ccc(OCCN(C)C)cc1.
What is the InChIKey of (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one?
The InChIKey is RVIVFIQCWGSUGN-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-14-18-15-22-11-10-20(18)24(16)21(25)9-6-17-4-7-19(8-5-17)26-13-12-23(2)3/h4-11,15-16H,12-14H2,1-3H3/b9-6+.
What are the key properties of (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one?
(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one has a molecular weight of 351.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 146107889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).