2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine

C45H66F3N3O — CID 144539679

IUPAC2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine
SMILESC/C=C\C1CCC(C)C(CC)C1.C/C=C\C1CCC(C)C(CC)C1.NCCc1c[nH]c2ccc(C(F)(F)F)cc12.NCCc1coc2ccccc12
InChIInChI=1S/2C12H22.C11H11F3N2.C10H11NO/c2*1-4-6-11-8-7-10(3)12(5-2)9-11;12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-16-10;11-6-5-8-7-12-10-4-2-1-3-9(8)10/h2*4,6,10-12H,5,7-9H2,1-3H3;1-2,5-6,16H,3-4,15H2;1-4,7H,5-6,11H2/b2*6-4-;;
InChIKeyBCACWSXTQBNTNC-YDIQMUOHSA-N
MW722.04 g/mol
LogP12.67
Rot. Bonds8

About 2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine

2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine (PubChem CID 144539679) has the molecular formula C45H66F3N3O and a molecular weight of 722.04 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound Name2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine
PubChem CID144539679
Molecular FormulaC45H66F3N3O
Molecular Weight722.04 g/mol
Exact Mass721.52
IUPAC Name2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine
SMILESC/C=C\C1CCC(C)C(CC)C1.C/C=C\C1CCC(C)C(CC)C1.NCCc1c[nH]c2ccc(C(F)(F)F)cc12.NCCc1coc2ccccc12
InChIInChI=1S/2C12H22.C11H11F3N2.C10H11NO/c2*1-4-6-11-8-7-10(3)12(5-2)9-11;12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-16-10;11-6-5-8-7-12-10-4-2-1-3-9(8)10/h2*4,6,10-12H,5,7-9H2,1-3H3;1-2,5-6,16H,3-4,15H2;1-4,7H,5-6,11H2/b2*6-4-;;
InChIKeyBCACWSXTQBNTNC-YDIQMUOHSA-N
XLogP12.67
TPSA80.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.04
LogP ≤ 512.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-3-yl)-1H-indole
CID 10607518
(3Z)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(furan-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 11751896
6-fluoro-3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11486099
(3E)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(furan-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 25023776
3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11441638
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[1-(furan-2-yl)-2-methylpropan-2-yl]-1,3-dihydroindol-2-one
CID 44412860
N-(1-adamantyl)-2-[5-(furan-2-yl)-1-pentylindol-3-yl]-2-oxoacetamide
CID 60155101
3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164277
3-(1-(2-(6-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164783
7-ethyl-3-(1-(2-(5-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11165510
5-fluoro-3-(1-(2-(5-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11176778
5-fluoro-3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11188108

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine?
The IUPAC name of 2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine (CID 144539679) is 2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine.
What is the SMILES notation for 2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine?
The canonical SMILES for 2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine is C/C=C\C1CCC(C)C(CC)C1.C/C=C\C1CCC(C)C(CC)C1.NCCc1c[nH]c2ccc(C(F)(F)F)cc12.NCCc1coc2ccccc12.
What is the InChIKey of 2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine?
The InChIKey is BCACWSXTQBNTNC-YDIQMUOHSA-N. The full InChI is InChI=1S/2C12H22.C11H11F3N2.C10H11NO/c2*1-4-6-11-8-7-10(3)12(5-2)9-11;12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-16-10;11-6-5-8-7-12-10-4-2-1-3-9(8)10/h2*4,6,10-12H,5,7-9H2,1-3H3;1-2,5-6,16H,3-4,15H2;1-4,7H,5-6,11H2/b2*6-4-;;.
What are the key properties of 2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine?
2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine has a molecular weight of 722.04 g/mol, XLogP of 12.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-yl)ethanamine;bis(2-ethyl-1-methyl-4-[(Z)-prop-1-enyl]cyclohexane);2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 144539679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).