methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride

C18H25ClN2O3 — CID 86654328

IUPACmethyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/c1ccc(OC)c2c(CCN(C)C)cn(C)c12.Cl
InChIInChI=1S/C18H24N2O3.ClH/c1-19(2)11-10-14-12-20(3)18-13(7-9-16(21)23-5)6-8-15(22-4)17(14)18;/h6-9,12H,10-11H2,1-5H3;1H/b9-7+;
InChIKeyWPODMXMGFYCGAR-BXTVWIJMSA-N
MW352.86 g/mol
LogP2.90
Rot. Bonds6

About methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride

methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride (PubChem CID 86654328) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride
PubChem CID86654328
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Namemethyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/c1ccc(OC)c2c(CCN(C)C)cn(C)c12.Cl
InChIInChI=1S/C18H24N2O3.ClH/c1-19(2)11-10-14-12-20(3)18-13(7-9-16(21)23-5)6-8-15(22-4)17(14)18;/h6-9,12H,10-11H2,1-5H3;1H/b9-7+;
InChIKeyWPODMXMGFYCGAR-BXTVWIJMSA-N
XLogP2.90
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid
CID 66927171
3-[2-(dimethylamino)ethyl]-4-methoxy-1-methyl-N-phenylindol-7-amine
CID 50995627
methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
CID 135290047
2-(6-fluoro-4-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;hydrochloride
CID 68787061
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371
4-(7-methoxy-1,4-dimethylindol-3-yl)butanoic acid
CID 82500843
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
3-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-methylindol-4-ol;hydrochloride
CID 166732600
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
CID 71604823

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride (CID 86654328) is methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride is COC(=O)/C=C/c1ccc(OC)c2c(CCN(C)C)cn(C)c12.Cl.
What is the InChIKey of methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride?
The InChIKey is WPODMXMGFYCGAR-BXTVWIJMSA-N. The full InChI is InChI=1S/C18H24N2O3.ClH/c1-19(2)11-10-14-12-20(3)18-13(7-9-16(21)23-5)6-8-15(22-4)17(14)18;/h6-9,12H,10-11H2,1-5H3;1H/b9-7+;.
What are the key properties of methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride?
methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride has a molecular weight of 352.86 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride is sourced from PubChem (CID 86654328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).