1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one

C22H19ClN2O4 — CID 91052808

IUPAC1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one
SMILESCOc1ccc(C=CC(=O)N2CC(CCl)c3c2ccc2[nH]c(=O)ccc32)cc1O
InChIInChI=1S/C22H19ClN2O4/c1-29-19-7-2-13(10-18(19)26)3-9-21(28)25-12-14(11-23)22-15-4-8-20(27)24-16(15)5-6-17(22)25/h2-10,14,26H,11-12H2,1H3,(H,24,27)
InChIKeySQARRBBEBRHMCC-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.62
Rot. Bonds4

About 1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one

1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one (PubChem CID 91052808) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one.

Molecular Properties

Compound Name1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one
PubChem CID91052808
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one
SMILESCOc1ccc(C=CC(=O)N2CC(CCl)c3c2ccc2[nH]c(=O)ccc32)cc1O
InChIInChI=1S/C22H19ClN2O4/c1-29-19-7-2-13(10-18(19)26)3-9-21(28)25-12-14(11-23)22-15-4-8-20(27)24-16(15)5-6-17(22)25/h2-10,14,26H,11-12H2,1H3,(H,24,27)
InChIKeySQARRBBEBRHMCC-UHFFFAOYSA-N
XLogP3.62
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.62
H-Bond Donors ≤ 52
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-methoxyphenyl)prop-2-en-1-one
CID 10222287
[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium
CID 147947071
[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 129273479
(E)-1-[(8S)-8-(chloromethyl)-1-[(dimethylamino)methyl]-4-hydroxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 100937900
(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
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 11800106
(E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one
CID 18401039
methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 10604033
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 68571387
5-(3-chloroprop-1-enyl)-2-methoxyphenol
CID 169477190

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one?
The IUPAC name of 1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one (CID 91052808) is 1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one.
What is the SMILES notation for 1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one?
The canonical SMILES for 1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one is COc1ccc(C=CC(=O)N2CC(CCl)c3c2ccc2[nH]c(=O)ccc32)cc1O.
What is the InChIKey of 1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one?
The InChIKey is SQARRBBEBRHMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-29-19-7-2-13(10-18(19)26)3-9-21(28)25-12-14(11-23)22-15-4-8-20(27)24-16(15)5-6-17(22)25/h2-10,14,26H,11-12H2,1H3,(H,24,27).
What are the key properties of 1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one?
1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one has a molecular weight of 410.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one is sourced from PubChem (CID 91052808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).