3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine

C38H54ClF3N2O — CID 168972315

IUPAC3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
SMILESC=C(/C=C\N=C(/C)CCC)C(F)(F)F.CCCCc1c(C(C)c2ccc(CC)cc2)[nH]c2ccc(Cl)cc12.CCCOCCC
InChIInChI=1S/C22H26ClN.C10H14F3N.C6H14O/c1-4-6-7-19-20-14-18(23)12-13-21(20)24-22(19)15(3)17-10-8-16(5-2)9-11-17;1-4-5-9(3)14-7-6-8(2)10(11,12)13;1-3-5-7-6-4-2/h8-15,24H,4-7H2,1-3H3;6-7H,2,4-5H2,1,3H3;3-6H2,1-2H3/b;7-6-,14-9+;
InChIKeyOFNOZQXRNMKVAF-AQQMPLAVSA-N
MW647.31 g/mol
LogP12.58
Rot. Bonds14

About 3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine

3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine (PubChem CID 168972315) has the molecular formula C38H54ClF3N2O and a molecular weight of 647.31 g/mol. Its IUPAC name is 3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine.

Molecular Properties

Compound Name3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
PubChem CID168972315
Molecular FormulaC38H54ClF3N2O
Molecular Weight647.31 g/mol
Exact Mass646.39
IUPAC Name3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
SMILESC=C(/C=C\N=C(/C)CCC)C(F)(F)F.CCCCc1c(C(C)c2ccc(CC)cc2)[nH]c2ccc(Cl)cc12.CCCOCCC
InChIInChI=1S/C22H26ClN.C10H14F3N.C6H14O/c1-4-6-7-19-20-14-18(23)12-13-21(20)24-22(19)15(3)17-10-8-16(5-2)9-11-17;1-4-5-9(3)14-7-6-8(2)10(11,12)13;1-3-5-7-6-4-2/h8-15,24H,4-7H2,1-3H3;6-7H,2,4-5H2,1,3H3;3-6H2,1-2H3/b;7-6-,14-9+;
InChIKeyOFNOZQXRNMKVAF-AQQMPLAVSA-N
XLogP12.58
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.31
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-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
3-butyl-5-chloro-2-[1-(4-propylphenyl)ethyl]-1H-indole
CID 168972622
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-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-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole
CID 168972759
CID 168972349
CID 168972349
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
4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile
CID 168972363
(4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate
CID 88994514
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-ethylethanamine
CID 82496893

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine?
The IUPAC name of 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) is 3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine.
What is the SMILES notation for 3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine?
The canonical SMILES for 3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine is C=C(/C=C\N=C(/C)CCC)C(F)(F)F.CCCCc1c(C(C)c2ccc(CC)cc2)[nH]c2ccc(Cl)cc12.CCCOCCC.
What is the InChIKey of 3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine?
The InChIKey is OFNOZQXRNMKVAF-AQQMPLAVSA-N. The full InChI is InChI=1S/C22H26ClN.C10H14F3N.C6H14O/c1-4-6-7-19-20-14-18(23)12-13-21(20)24-22(19)15(3)17-10-8-16(5-2)9-11-17;1-4-5-9(3)14-7-6-8(2)10(11,12)13;1-3-5-7-6-4-2/h8-15,24H,4-7H2,1-3H3;6-7H,2,4-5H2,1,3H3;3-6H2,1-2H3/b;7-6-,14-9+;.
What are the key properties of 3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine?
3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine has a molecular weight of 647.31 g/mol, XLogP of 12.58, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine is sourced from PubChem (CID 168972315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).