acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane

C30H37ClF3N3 — CID 156720659

IUPACacetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane
SMILESC#C.C=C(N)C(=C)Nc1c[nH]c2ccc(Cl)cc12.CC.FC(F)(F)c1ccc(CC2CCCCC2)cc1
InChIInChI=1S/C14H17F3.C12H12ClN3.C2H6.C2H2/c15-14(16,17)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-7(14)8(2)16-12-6-15-11-4-3-9(13)5-10(11)12;2*1-2/h6-9,11H,1-5,10H2;3-6,15-16H,1-2,14H2;1-2H3;1-2H
InChIKeyOMOURACPHZVHME-UHFFFAOYSA-N
MW532.09 g/mol
LogP9.32
Rot. Bonds5

About acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane

acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane (PubChem CID 156720659) has the molecular formula C30H37ClF3N3 and a molecular weight of 532.09 g/mol. Its IUPAC name is acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane.

Molecular Properties

Compound Nameacetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane
PubChem CID156720659
Molecular FormulaC30H37ClF3N3
Molecular Weight532.09 g/mol
Exact Mass531.26
IUPAC Nameacetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane
SMILESC#C.C=C(N)C(=C)Nc1c[nH]c2ccc(Cl)cc12.CC.FC(F)(F)c1ccc(CC2CCCCC2)cc1
InChIInChI=1S/C14H17F3.C12H12ClN3.C2H6.C2H2/c15-14(16,17)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-7(14)8(2)16-12-6-15-11-4-3-9(13)5-10(11)12;2*1-2/h6-9,11H,1-5,10H2;3-6,15-16H,1-2,14H2;1-2H3;1-2H
InChIKeyOMOURACPHZVHME-UHFFFAOYSA-N
XLogP9.32
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.09
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
CID 67129674
5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene
CID 167467834
N-[1-(3-ethylcyclobutyl)ethenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-indol-3-amine
CID 167467934
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]acetamide
CID 167468240
N-[5-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1H-indol-3-yl]acetamide
CID 167467546
3,3-difluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]cyclobutane-1-carboxamide
CID 167468164
trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide
CID 167467793
4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 83261999
(2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 167428607
3-methyl-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]cyclobutane-1-carboxamide
CID 167467588
(2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide
CID 170059439
N-(5-cyclobutyloxy-1H-indol-3-yl)cyclopropanecarboxamide;trifluoromethylbenzene
CID 167467905

Frequently Asked Questions

What is the IUPAC name of acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane?
The IUPAC name of acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane (CID 156720659) is acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane.
What is the SMILES notation for acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane?
The canonical SMILES for acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane is C#C.C=C(N)C(=C)Nc1c[nH]c2ccc(Cl)cc12.CC.FC(F)(F)c1ccc(CC2CCCCC2)cc1.
What is the InChIKey of acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane?
The InChIKey is OMOURACPHZVHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3.C12H12ClN3.C2H6.C2H2/c15-14(16,17)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-7(14)8(2)16-12-6-15-11-4-3-9(13)5-10(11)12;2*1-2/h6-9,11H,1-5,10H2;3-6,15-16H,1-2,14H2;1-2H3;1-2H.
What are the key properties of acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane?
acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane has a molecular weight of 532.09 g/mol, XLogP of 9.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-N-(5-chloro-1H-indol-3-yl)buta-1,3-diene-2,3-diamine;1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene;ethane is sourced from PubChem (CID 156720659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).