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

C41H62ClN3O — CID 168972791

IUPAC3-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
SMILESC=C(/C=C\C(=C/CCC)C(C)c1[nH]c2ccc(Cl)cc2c1CCCC)CC.C=C(C#N)/C=C\N=C(/C)CCC.CCCOCCC
InChIInChI=1S/C25H34ClN.C10H14N2.C6H14O/c1-6-9-11-20(14-13-18(4)8-3)19(5)25-22(12-10-7-2)23-17-21(26)15-16-24(23)27-25;1-4-5-10(3)12-7-6-9(2)8-11;1-3-5-7-6-4-2/h11,13-17,19,27H,4,6-10,12H2,1-3,5H3;6-7H,2,4-5H2,1,3H3;3-6H2,1-2H3/b14-13-,20-11+;7-6-,12-10+;
InChIKeyFPXQPNKQVZSIGC-VKWMZHTJSA-N
MW648.42 g/mol
LogP13.18
Rot. Bonds18

About 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

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 (PubChem CID 168972791) has the molecular formula C41H62ClN3O and a molecular weight of 648.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID168972791
Molecular FormulaC41H62ClN3O
Molecular Weight648.42 g/mol
Exact Mass647.46
IUPAC Name3-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
SMILESC=C(/C=C\C(=C/CCC)C(C)c1[nH]c2ccc(Cl)cc2c1CCCC)CC.C=C(C#N)/C=C\N=C(/C)CCC.CCCOCCC
InChIInChI=1S/C25H34ClN.C10H14N2.C6H14O/c1-6-9-11-20(14-13-18(4)8-3)19(5)25-22(12-10-7-2)23-17-21(26)15-16-24(23)27-25;1-4-5-10(3)12-7-6-9(2)8-11;1-3-5-7-6-4-2/h11,13-17,19,27H,4,6-10,12H2,1-3,5H3;6-7H,2,4-5H2,1,3H3;3-6H2,1-2H3/b14-13-,20-11+;7-6-,12-10+;
InChIKeyFPXQPNKQVZSIGC-VKWMZHTJSA-N
XLogP13.18
TPSA61.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.42
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972315
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-(4-ethyl-2-fluorophenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972695
3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972325
(Z)-2-methylidene-4-(pentan-2-ylideneamino)but-3-enenitrile
CID 168972725
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-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-[1-(4-propylphenyl)ethyl]-1H-indole
CID 168972622
(4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate
CID 88994514
CID 168972349
CID 168972349
4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile
CID 168972363
6-chloro-3-[1-[(E)-ethylideneamino]oxyethenyl]-4-[(E)-oct-4-en-4-yl]-1H-quinolin-2-one
CID 142993466

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C(=C/CCC)C(C)c1[nH]c2ccc(Cl)cc2c1CCCC)CC.C=C(C#N)/C=C\N=C(/C)CCC.CCCOCCC.
What is the InChIKey of 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?
The InChIKey is FPXQPNKQVZSIGC-VKWMZHTJSA-N. The full InChI is InChI=1S/C25H34ClN.C10H14N2.C6H14O/c1-6-9-11-20(14-13-18(4)8-3)19(5)25-22(12-10-7-2)23-17-21(26)15-16-24(23)27-25;1-4-5-10(3)12-7-6-9(2)8-11;1-3-5-7-6-4-2/h11,13-17,19,27H,4,6-10,12H2,1-3,5H3;6-7H,2,4-5H2,1,3H3;3-6H2,1-2H3/b14-13-,20-11+;7-6-,12-10+;.
What are the key properties of 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?
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 has a molecular weight of 648.42 g/mol, XLogP of 13.18, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168972791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).