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

C22H19ClN2O4 — CID 10136284

IUPAC(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1O
InChIInChI=1S/C22H19ClN2O4/c1-29-19-6-4-13(9-17(19)26)5-7-20(28)25-12-14(11-23)21-15-3-2-8-24-22(15)18(27)10-16(21)25/h2-10,14,26-27H,11-12H2,1H3/b7-5+
InChIKeyYWANBMDPJORGSC-FNORWQNLSA-N
MW410.86 g/mol
LogP4.04
Rot. Bonds4

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

(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 10136284) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(3-hydroxy-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-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
PubChem CID10136284
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1O
InChIInChI=1S/C22H19ClN2O4/c1-29-19-6-4-13(9-17(19)26)5-7-20(28)25-12-14(11-23)21-15-3-2-8-24-22(15)18(27)10-16(21)25/h2-10,14,26-27H,11-12H2,1H3/b7-5+
InChIKeyYWANBMDPJORGSC-FNORWQNLSA-N
XLogP4.04
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.04
H-Bond Donors ≤ 52
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-(3-hydroxy-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-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (CID 10136284) is (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(3-hydroxy-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-(3-hydroxy-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-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1O.
What is the InChIKey of (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YWANBMDPJORGSC-FNORWQNLSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-29-19-6-4-13(9-17(19)26)5-7-20(28)25-12-14(11-23)21-15-3-2-8-24-22(15)18(27)10-16(21)25/h2-10,14,26-27H,11-12H2,1H3/b7-5+.
What are the key properties of (E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 410.86 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 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-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10136284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).