1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol

C45H48F3N5O3 — CID 160808185

IUPAC1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol
SMILESC=C1CCC(C(O)CC2c3ccccc3-n3cncc32)CC1.O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(C(O)CC2c3ccccc3-n3cncc32)CC1
InChIInChI=1S/C26H26F3N3O2.C19H22N2O/c27-26(28,29)19-7-5-17(6-8-19)13-25(34)31-11-9-18(10-12-31)24(33)14-21-20-3-1-2-4-22(20)32-16-30-15-23(21)32;1-13-6-8-14(9-7-13)19(22)10-16-15-4-2-3-5-17(15)21-12-20-11-18(16)21/h1-8,15-16,18,21,24,33H,9-14H2;2-5,11-12,14,16,19,22H,1,6-10H2
InChIKeySDYWGOKXHYUJKE-UHFFFAOYSA-N
MW763.91 g/mol
LogP8.38
Rot. Bonds8

About 1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol

1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol (PubChem CID 160808185) has the molecular formula C45H48F3N5O3 and a molecular weight of 763.91 g/mol. Its IUPAC name is 1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol.

Molecular Properties

Compound Name1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol
PubChem CID160808185
Molecular FormulaC45H48F3N5O3
Molecular Weight763.91 g/mol
Exact Mass763.37
IUPAC Name1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol
SMILESC=C1CCC(C(O)CC2c3ccccc3-n3cncc32)CC1.O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(C(O)CC2c3ccccc3-n3cncc32)CC1
InChIInChI=1S/C26H26F3N3O2.C19H22N2O/c27-26(28,29)19-7-5-17(6-8-19)13-25(34)31-11-9-18(10-12-31)24(33)14-21-20-3-1-2-4-22(20)32-16-30-15-23(21)32;1-13-6-8-14(9-7-13)19(22)10-16-15-4-2-3-5-17(15)21-12-20-11-18(16)21/h1-8,15-16,18,21,24,33H,9-14H2;2-5,11-12,14,16,19,22H,1,6-10H2
InChIKeySDYWGOKXHYUJKE-UHFFFAOYSA-N
XLogP8.38
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.91
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol?
The IUPAC name of 1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol (CID 160808185) is 1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol.
What is the SMILES notation for 1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol?
The canonical SMILES for 1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol is C=C1CCC(C(O)CC2c3ccccc3-n3cncc32)CC1.O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(C(O)CC2c3ccccc3-n3cncc32)CC1.
What is the InChIKey of 1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol?
The InChIKey is SDYWGOKXHYUJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2.C19H22N2O/c27-26(28,29)19-7-5-17(6-8-19)13-25(34)31-11-9-18(10-12-31)24(33)14-21-20-3-1-2-4-22(20)32-16-30-15-23(21)32;1-13-6-8-14(9-7-13)19(22)10-16-15-4-2-3-5-17(15)21-12-20-11-18(16)21/h1-8,15-16,18,21,24,33H,9-14H2;2-5,11-12,14,16,19,22H,1,6-10H2.
What are the key properties of 1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol?
1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol has a molecular weight of 763.91 g/mol, XLogP of 8.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol is sourced from PubChem (CID 160808185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).