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

C34H44ClF5N2 — CID 168972421

IUPAC3-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
SMILESC=C(C)C(F)(F)F.CC/C=C(C)/N=C(\C)CC.CCCCc1c(C(C)c2ccc(C)c(F)c2F)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C21H22ClF2N.C9H17N.C4H5F3/c1-4-5-6-16-17-11-14(22)8-10-18(17)25-21(16)13(3)15-9-7-12(2)19(23)20(15)24;1-5-7-9(4)10-8(3)6-2;1-3(2)4(5,6)7/h7-11,13,25H,4-6H2,1-3H3;7H,5-6H2,1-4H3;1H2,2H3/b;9-7+,10-8+;
InChIKeyDGWUKVRWMQHQNU-WMSDLXSESA-N
MW611.18 g/mol
LogP12.20
Rot. Bonds8

About 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

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 (PubChem CID 168972421) has the molecular formula C34H44ClF5N2 and a molecular weight of 611.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID168972421
Molecular FormulaC34H44ClF5N2
Molecular Weight611.18 g/mol
Exact Mass610.31
IUPAC Name3-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
SMILESC=C(C)C(F)(F)F.CC/C=C(C)/N=C(\C)CC.CCCCc1c(C(C)c2ccc(C)c(F)c2F)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C21H22ClF2N.C9H17N.C4H5F3/c1-4-5-6-16-17-11-14(22)8-10-18(17)25-21(16)13(3)15-9-7-12(2)19(23)20(15)24;1-5-7-9(4)10-8(3)6-2;1-3(2)4(5,6)7/h7-11,13,25H,4-6H2,1-3H3;7H,5-6H2,1-4H3;1H2,2H3/b;9-7+,10-8+;
InChIKeyDGWUKVRWMQHQNU-WMSDLXSESA-N
XLogP12.20
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.18
LogP ≤ 512.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-(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-ethyl-2-fluorophenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972695
CID 168972349
CID 168972349
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
3-butyl-5-chloro-2-[1-(4-propylphenyl)ethyl]-1H-indole
CID 168972622
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-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-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole
CID 168972759
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-ethylethanamine
CID 82496893
4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile
CID 168972363
2-[1-(5-hydroxy-1H-indol-3-yl)ethyl]-3-propyl-1H-indol-5-ol
CID 152819543

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(F)(F)F.CC/C=C(C)/N=C(\C)CC.CCCCc1c(C(C)c2ccc(C)c(F)c2F)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is DGWUKVRWMQHQNU-WMSDLXSESA-N. The full InChI is InChI=1S/C21H22ClF2N.C9H17N.C4H5F3/c1-4-5-6-16-17-11-14(22)8-10-18(17)25-21(16)13(3)15-9-7-12(2)19(23)20(15)24;1-5-7-9(4)10-8(3)6-2;1-3(2)4(5,6)7/h7-11,13,25H,4-6H2,1-3H3;7H,5-6H2,1-4H3;1H2,2H3/b;9-7+,10-8+;.
What are the key properties of 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?
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 has a molecular weight of 611.18 g/mol, XLogP of 12.20, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168972421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).