1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane

C36H50F6N3O2P — CID 143175681

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane
SMILESCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCOCCC.[H]/N=C(CN(CCC)CC(C)Cc1c[nH]c2ccccc12)\C(CC)=P\[H]
InChIInChI=1S/C20H30N3P.C10H6F6O.C6H14O/c1-4-10-23(14-18(21)20(24)5-2)13-15(3)11-16-12-22-19-9-7-6-8-17(16)19;1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-3-5-7-6-4-2/h6-9,12,15,21-22,24H,4-5,10-11,13-14H2,1-3H3;2-4H,1H3;3-6H2,1-2H3/b21-18-;;
InChIKeyPBUBRIMELPKDNC-LUUCHEBKSA-N
MW701.78 g/mol
LogP10.55
Rot. Bonds15

About 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane

1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane (PubChem CID 143175681) has the molecular formula C36H50F6N3O2P and a molecular weight of 701.78 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane
PubChem CID143175681
Molecular FormulaC36H50F6N3O2P
Molecular Weight701.78 g/mol
Exact Mass701.35
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane
SMILESCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCOCCC.[H]/N=C(CN(CCC)CC(C)Cc1c[nH]c2ccccc12)\C(CC)=P\[H]
InChIInChI=1S/C20H30N3P.C10H6F6O.C6H14O/c1-4-10-23(14-18(21)20(24)5-2)13-15(3)11-16-12-22-19-9-7-6-8-17(16)19;1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-3-5-7-6-4-2/h6-9,12,15,21-22,24H,4-5,10-11,13-14H2,1-3H3;2-4H,1H3;3-6H2,1-2H3/b21-18-;;
InChIKeyPBUBRIMELPKDNC-LUUCHEBKSA-N
XLogP10.55
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine
CID 143175683
N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 172828412
5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58832137
N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 142626894
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide
CID 3308430
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 42706077
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
CID 10347274
propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22296223
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide
CID 4245747
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
2-(1H-indol-3-yl)-N-propan-2-yl-N-propylacetamide
CID 43583126

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane (CID 143175681) is 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane is CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCOCCC.[H]/N=C(CN(CCC)CC(C)Cc1c[nH]c2ccccc12)\C(CC)=P\[H].
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane?
The InChIKey is PBUBRIMELPKDNC-LUUCHEBKSA-N. The full InChI is InChI=1S/C20H30N3P.C10H6F6O.C6H14O/c1-4-10-23(14-18(21)20(24)5-2)13-15(3)11-16-12-22-19-9-7-6-8-17(16)19;1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-3-5-7-6-4-2/h6-9,12,15,21-22,24H,4-5,10-11,13-14H2,1-3H3;2-4H,1H3;3-6H2,1-2H3/b21-18-;;.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane?
1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane has a molecular weight of 701.78 g/mol, XLogP of 10.55, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine;1-propoxypropane is sourced from PubChem (CID 143175681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).