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

C30H36F6N3OP — CID 143175683

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine
SMILESCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[H]/N=C(CN(CCC)CC(C)Cc1c[nH]c2ccccc12)\C(CC)=P\[H]
InChIInChI=1S/C20H30N3P.C10H6F6O/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/h6-9,12,15,21-22,24H,4-5,10-11,13-14H2,1-3H3;2-4H,1H3/b21-18-;
InChIKeyFROLTSSNDSBDJR-WIPIHYDQSA-N
MW599.60 g/mol
LogP8.73
Rot. Bonds11

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-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine (PubChem CID 143175683) has the molecular formula C30H36F6N3OP and a molecular weight of 599.60 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.

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
PubChem CID143175683
Molecular FormulaC30H36F6N3OP
Molecular Weight599.60 g/mol
Exact Mass599.25
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine
SMILESCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[H]/N=C(CN(CCC)CC(C)Cc1c[nH]c2ccccc12)\C(CC)=P\[H]
InChIInChI=1S/C20H30N3P.C10H6F6O/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/h6-9,12,15,21-22,24H,4-5,10-11,13-14H2,1-3H3;2-4H,1H3/b21-18-;
InChIKeyFROLTSSNDSBDJR-WIPIHYDQSA-N
XLogP8.73
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.60
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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;1-propoxypropane
CID 143175681
N-[5-(diethylamino)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 172828412
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-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
CID 10347274
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
2-(1H-indol-3-yl)-N-propan-2-yl-N-propylacetamide
CID 43583126
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-propylbutan-1-amine
CID 53494545
(2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 58658506
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58832137

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?
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 (CID 143175683) is 1-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine.
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?
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 is CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[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?
The InChIKey is FROLTSSNDSBDJR-WIPIHYDQSA-N. The full InChI is InChI=1S/C20H30N3P.C10H6F6O/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/h6-9,12,15,21-22,24H,4-5,10-11,13-14H2,1-3H3;2-4H,1H3/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-[3,5-bis(trifluoromethyl)phenyl]ethanone;2-imino-N-[3-(1H-indol-3-yl)-2-methylpropyl]-3-phosphanylidene-N-propylpentan-1-amine has a molecular weight of 599.60 g/mol, XLogP of 8.73, 11 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 143175683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).