3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine

C37H57ClF2N2 — CID 168972560

IUPAC3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
SMILESC/C=C(F)\C=N\C(C)=C\CC.C/C=C\C(=C/C=C(\C)CC)C(C)c1[nH]c2ccc(Cl)c(F)c2c1CCCC.CC.CC
InChIInChI=1S/C24H31ClFN.C9H14FN.2C2H6/c1-6-9-11-19-22-21(15-14-20(25)23(22)26)27-24(19)17(5)18(10-7-2)13-12-16(4)8-3;1-4-6-8(3)11-7-9(10)5-2;2*1-2/h7,10,12-15,17,27H,6,8-9,11H2,1-5H3;5-7H,4H2,1-3H3;2*1-2H3/b10-7-,16-12+,18-13+;8-6+,9-5+,11-7+;;
InChIKeyXDLCBLDVENBLPR-TWMPOGIVSA-N
MW603.33 g/mol
LogP13.56
Rot. Bonds11

About 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine

3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine (PubChem CID 168972560) has the molecular formula C37H57ClF2N2 and a molecular weight of 603.33 g/mol. Its IUPAC name is 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine.

Molecular Properties

Compound Name3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
PubChem CID168972560
Molecular FormulaC37H57ClF2N2
Molecular Weight603.33 g/mol
Exact Mass602.42
IUPAC Name3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
SMILESC/C=C(F)\C=N\C(C)=C\CC.C/C=C\C(=C/C=C(\C)CC)C(C)c1[nH]c2ccc(Cl)c(F)c2c1CCCC.CC.CC
InChIInChI=1S/C24H31ClFN.C9H14FN.2C2H6/c1-6-9-11-19-22-21(15-14-20(25)23(22)26)27-24(19)17(5)18(10-7-2)13-12-16(4)8-3;1-4-6-8(3)11-7-9(10)5-2;2*1-2/h7,10,12-15,17,27H,6,8-9,11H2,1-5H3;5-7H,4H2,1-3H3;2*1-2H3/b10-7-,16-12+,18-13+;8-6+,9-5+,11-7+;;
InChIKeyXDLCBLDVENBLPR-TWMPOGIVSA-N
XLogP13.56
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.33
LogP ≤ 513.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine with MolForge

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Launch Full Analysis

Related Compounds

bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)
CID 168972780
3-butyl-5-chloro-2-[1-(2,3-difluoro-4-methylphenyl)ethyl]-1H-indole;N-[(E)-pent-2-en-2-yl]butan-2-imine;3,3,3-trifluoro-2-methylprop-1-ene
CID 168972421
3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine
CID 168972420
3-butyl-2-[(Z,3E)-3-butylidene-6-methylideneoct-4-en-2-yl]-5-chloro-1H-indole;(Z)-2-methylidene-4-(pentan-2-ylideneamino)but-3-enenitrile;1-propoxypropane
CID 168972791
3-butyl-4-chloro-2-propan-2-ylphenol
CID 118092044
N-[(Z)-hept-2-en-2-yl]-2-methylprop-2-en-1-imine
CID 167041258
3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole
CID 168972759
4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile
CID 168972363
tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene
CID 145324319
ethane;N-[(Z)-pent-2-en-2-yl]ethanimine
CID 142915693
1-(2-butyl-3,4-dichlorophenyl)ethanone
CID 67116165
3-butyl-5-chloro-2-[1-(4-propylphenyl)ethyl]-1H-indole
CID 168972622

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
The IUPAC name of 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine (CID 168972560) is 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine.
What is the SMILES notation for 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
The canonical SMILES for 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine is C/C=C(F)\C=N\C(C)=C\CC.C/C=C\C(=C/C=C(\C)CC)C(C)c1[nH]c2ccc(Cl)c(F)c2c1CCCC.CC.CC.
What is the InChIKey of 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
The InChIKey is XDLCBLDVENBLPR-TWMPOGIVSA-N. The full InChI is InChI=1S/C24H31ClFN.C9H14FN.2C2H6/c1-6-9-11-19-22-21(15-14-20(25)23(22)26)27-24(19)17(5)18(10-7-2)13-12-16(4)8-3;1-4-6-8(3)11-7-9(10)5-2;2*1-2/h7,10,12-15,17,27H,6,8-9,11H2,1-5H3;5-7H,4H2,1-3H3;2*1-2H3/b10-7-,16-12+,18-13+;8-6+,9-5+,11-7+;;.
What are the key properties of 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine has a molecular weight of 603.33 g/mol, XLogP of 13.56, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine is sourced from PubChem (CID 168972560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).