(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one

C25H26ClN3O3 — CID 10114945

IUPAC(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
SMILESCN(C)CCOc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1
InChIInChI=1S/C25H26ClN3O3/c1-28(2)12-13-32-19-8-5-17(6-9-19)7-10-23(31)29-16-18(15-26)24-20-4-3-11-27-25(20)22(30)14-21(24)29/h3-11,14,18,30H,12-13,15-16H2,1-2H3/b10-7+
InChIKeyPEUBWYDFDULAOF-JXMROGBWSA-N
MW451.95 g/mol
LogP4.26
Rot. Bonds7

About (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one

(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one (PubChem CID 10114945) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
PubChem CID10114945
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
SMILESCN(C)CCOc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1
InChIInChI=1S/C25H26ClN3O3/c1-28(2)12-13-32-19-8-5-17(6-9-19)7-10-23(31)29-16-18(15-26)24-20-4-3-11-27-25(20)22(30)14-21(24)29/h3-11,14,18,30H,12-13,15-16H2,1-2H3/b10-7+
InChIKeyPEUBWYDFDULAOF-JXMROGBWSA-N
XLogP4.26
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one (CID 10114945) is (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one is CN(C)CCOc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1.
What is the InChIKey of (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is PEUBWYDFDULAOF-JXMROGBWSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-28(2)12-13-32-19-8-5-17(6-9-19)7-10-23(31)29-16-18(15-26)24-20-4-3-11-27-25(20)22(30)14-21(24)29/h3-11,14,18,30H,12-13,15-16H2,1-2H3/b10-7+.
What are the key properties of (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 451.95 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 10114945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).