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

C22H19ClN2O3 — CID 10222287

IUPAC(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1
InChIInChI=1S/C22H19ClN2O3/c1-28-16-7-4-14(5-8-16)6-9-20(27)25-13-15(12-23)21-17-3-2-10-24-22(17)19(26)11-18(21)25/h2-11,15,26H,12-13H2,1H3/b9-6+
InChIKeyVOSGPGDJAFYOIZ-RMKNXTFCSA-N
MW394.86 g/mol
LogP4.33
Rot. Bonds4

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

(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 10222287) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)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-methoxyphenyl)prop-2-en-1-one
PubChem CID10222287
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1
InChIInChI=1S/C22H19ClN2O3/c1-28-16-7-4-14(5-8-16)6-9-20(27)25-13-15(12-23)21-17-3-2-10-24-22(17)19(26)11-18(21)25/h2-11,15,26H,12-13H2,1H3/b9-6+
InChIKeyVOSGPGDJAFYOIZ-RMKNXTFCSA-N
XLogP4.33
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
1-(Chloromethyl)-3-[(2E)-3-(3-hydroxy-4-methoxyPhenyl)-2-propenoyl]-5-hydroxy-2,3-dihydro-1H-pyrrolo[3,2-f]quinoline
CID 10136284
[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 10233712
1-(Chloromethyl)-3-[(5-methoxyindol-2-yl)carbonyl]-5-hydroxy-2,3-dihydro-1H-pyrrolo[3,2-f]quinoline
CID 10294847
5-[(6-Methoxyindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977585
5-[(3-Methoxyanilino)methyl]quinolin-8-ol
CID 1090311
1-Hydroxy-9-medroxycanthin-6-one
CID 11448499
(E)-1-[4-[(8-hydroxyquinolin-5-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 145968673
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(8-hydroxyquinolin-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 145969243
5-Chloro-3-[(8-hydroxyquinolin-5-yl)methyl]-1,3-benzoxazol-2-one
CID 155544133
7-[(4-Methoxyphenyl)(pyrrolidin-1-yl)methyl]quinolin-8-ol
CID 4289694
3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate
CID 9956920

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-methoxyphenyl)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-methoxyphenyl)prop-2-en-1-one (CID 10222287) is (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)prop-2-en-1-one is COc1ccc(/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-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VOSGPGDJAFYOIZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-28-16-7-4-14(5-8-16)6-9-20(27)25-13-15(12-23)21-17-3-2-10-24-22(17)19(26)11-18(21)25/h2-11,15,26H,12-13H2,1H3/b9-6+.
What are the key properties of (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 394.86 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10222287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).