(E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine

C24H38F2N2O — CID 142937861

IUPAC(E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine
SMILESC/C=C(\C)Cn1cc(CCN(C)C)c2cc(OC)ccc21.CC.CC(F)/C=C/F
InChIInChI=1S/C18H26N2O.C4H6F2.C2H6/c1-6-14(2)12-20-13-15(9-10-19(3)4)17-11-16(21-5)7-8-18(17)20;1-4(6)2-3-5;1-2/h6-8,11,13H,9-10,12H2,1-5H3;2-4H,1H3;1-2H3/b14-6+;3-2+;
InChIKeyCZYMWUIQRVMUJW-RRQOIQMXSA-N
MW408.58 g/mol
LogP6.57
Rot. Bonds7

About (E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine

(E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine (PubChem CID 142937861) has the molecular formula C24H38F2N2O and a molecular weight of 408.58 g/mol. Its IUPAC name is (E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine
PubChem CID142937861
Molecular FormulaC24H38F2N2O
Molecular Weight408.58 g/mol
Exact Mass408.30
IUPAC Name(E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine
SMILESC/C=C(\C)Cn1cc(CCN(C)C)c2cc(OC)ccc21.CC.CC(F)/C=C/F
InChIInChI=1S/C18H26N2O.C4H6F2.C2H6/c1-6-14(2)12-20-13-15(9-10-19(3)4)17-11-16(21-5)7-8-18(17)20;1-4(6)2-3-5;1-2/h6-8,11,13H,9-10,12H2,1-5H3;2-4H,1H3;1-2H3/b14-6+;3-2+;
InChIKeyCZYMWUIQRVMUJW-RRQOIQMXSA-N
XLogP6.57
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]-N,N-dimethylethanamine
CID 3028951
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid
CID 175913972
2-amino-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-3-methylbutan-1-one
CID 166467388
[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 168837266
(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
CID 166138565
[1-(dimethylamino)-2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl] formate
CID 166467618
2-[5-methoxy-1-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]indol-3-yl]-N,N-dimethylethanamine
CID 166467720
2-[1-(benzenesulfinyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine
CID 134382314
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931011
3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbaldehyde;3-methylthietane
CID 166467671
(5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one
CID 166138368

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of (E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine (CID 142937861) is (E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for (E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for (E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine is C/C=C(\C)Cn1cc(CCN(C)C)c2cc(OC)ccc21.CC.CC(F)/C=C/F.
What is the InChIKey of (E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine?
The InChIKey is CZYMWUIQRVMUJW-RRQOIQMXSA-N. The full InChI is InChI=1S/C18H26N2O.C4H6F2.C2H6/c1-6-14(2)12-20-13-15(9-10-19(3)4)17-11-16(21-5)7-8-18(17)20;1-4(6)2-3-5;1-2/h6-8,11,13H,9-10,12H2,1-5H3;2-4H,1H3;1-2H3/b14-6+;3-2+;.
What are the key properties of (E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine?
(E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine has a molecular weight of 408.58 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-difluorobut-1-ene;ethane;2-[5-methoxy-1-[(E)-2-methylbut-2-enyl]indol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 142937861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).