acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene

C39H57FN2 — CID 142906896

IUPACacetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene
SMILESC#C.C=C(C)c1cn(C)c2cc(C)c(C(=C)N3CCC(Cc4ccc(F)cc4)CC3)cc12.C=CC.CC.CCC(C)C
InChIInChI=1S/C27H31FN2.C5H12.C3H6.C2H6.C2H2/c1-18(2)26-17-29(5)27-14-19(3)24(16-25(26)27)20(4)30-12-10-22(11-13-30)15-21-6-8-23(28)9-7-21;1-4-5(2)3;1-3-2;2*1-2/h6-9,14,16-17,22H,1,4,10-13,15H2,2-3,5H3;5H,4H2,1-3H3;3H,1H2,2H3;1-2H3;1-2H
InChIKeyUPYYLSQWGWNUQN-UHFFFAOYSA-N
MW572.90 g/mol
LogP11.10
Rot. Bonds6

About acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene

acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene (PubChem CID 142906896) has the molecular formula C39H57FN2 and a molecular weight of 572.90 g/mol. Its IUPAC name is acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene.

Molecular Properties

Compound Nameacetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene
PubChem CID142906896
Molecular FormulaC39H57FN2
Molecular Weight572.90 g/mol
Exact Mass572.45
IUPAC Nameacetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene
SMILESC#C.C=C(C)c1cn(C)c2cc(C)c(C(=C)N3CCC(Cc4ccc(F)cc4)CC3)cc12.C=CC.CC.CCC(C)C
InChIInChI=1S/C27H31FN2.C5H12.C3H6.C2H6.C2H2/c1-18(2)26-17-29(5)27-14-19(3)24(16-25(26)27)20(4)30-12-10-22(11-13-30)15-21-6-8-23(28)9-7-21;1-4-5(2)3;1-3-2;2*1-2/h6-9,14,16-17,22H,1,4,10-13,15H2,2-3,5H3;5H,4H2,1-3H3;3H,1H2,2H3;1-2H3;1-2H
InChIKeyUPYYLSQWGWNUQN-UHFFFAOYSA-N
XLogP11.10
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.90
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-6-methyl-3-oct-1-en-2-yl-1H-indole;propane
CID 142906898
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-N-ethyl-N-methyl-2-oxoacetamide
CID 20763791
N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-N-methyl-2-oxoacetamide
CID 11562294
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-N'-methyl-2-oxoacetohydrazide
CID 138530050
6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole
CID 142868681
(E)-3-[4-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methylidenepent-3-enamide;ethane
CID 142871656
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814
ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine
CID 143736314
4-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121337689
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 10239303
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 119767330

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene?
The IUPAC name of acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene (CID 142906896) is acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene.
What is the SMILES notation for acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene?
The canonical SMILES for acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene is C#C.C=C(C)c1cn(C)c2cc(C)c(C(=C)N3CCC(Cc4ccc(F)cc4)CC3)cc12.C=CC.CC.CCC(C)C.
What is the InChIKey of acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene?
The InChIKey is UPYYLSQWGWNUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2.C5H12.C3H6.C2H6.C2H2/c1-18(2)26-17-29(5)27-14-19(3)24(16-25(26)27)20(4)30-12-10-22(11-13-30)15-21-6-8-23(28)9-7-21;1-4-5(2)3;1-3-2;2*1-2/h6-9,14,16-17,22H,1,4,10-13,15H2,2-3,5H3;5H,4H2,1-3H3;3H,1H2,2H3;1-2H3;1-2H.
What are the key properties of acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene?
acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene has a molecular weight of 572.90 g/mol, XLogP of 11.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene is sourced from PubChem (CID 142906896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).