(E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one

C25H34N2O3 — CID 85469343

IUPAC(E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C(/Oc1ccc2[nH]cc(CCN(C)C)c2c1)C1=C(C)C[C@H](O)CC1(C)C
InChIInChI=1S/C25H34N2O3/c1-16-11-19(29)14-25(3,4)24(16)23(12-17(2)28)30-20-7-8-22-21(13-20)18(15-26-22)9-10-27(5)6/h7-8,12-13,15,19,26,29H,9-11,14H2,1-6H3/b23-12+/t19-/m0/s1
InChIKeyQFVJYHIKRGTOMB-DOUQRPAJSA-N
MW410.56 g/mol
LogP4.62
Rot. Bonds7

About (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one

(E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one (PubChem CID 85469343) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
PubChem CID85469343
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C(/Oc1ccc2[nH]cc(CCN(C)C)c2c1)C1=C(C)C[C@H](O)CC1(C)C
InChIInChI=1S/C25H34N2O3/c1-16-11-19(29)14-25(3,4)24(16)23(12-17(2)28)30-20-7-8-22-21(13-20)18(15-26-22)9-10-27(5)6/h7-8,12-13,15,19,26,29H,9-11,14H2,1-6H3/b23-12+/t19-/m0/s1
InChIKeyQFVJYHIKRGTOMB-DOUQRPAJSA-N
XLogP4.62
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one with MolForge

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Related Compounds

[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
N,N-dimethyl-2-[5-(4-methylpentan-2-yloxy)-1H-indol-3-yl]ethanamine
CID 123587911
2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid
CID 19042892
[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylacetamide
CID 22367215
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate
CID 23267950
N-hydroxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 22144617
3-[2-(dimethylamino)ethyl]-1H-indol-5-ol;hydrobromide
CID 171764243
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-3,4-dihydropyrrol-2-one
CID 141267623
2-(1H-indol-3-yl)-N,N-dimethylethanamine;2,2,4,4-tetramethylcyclobutane-1,3-diol
CID 175320113
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylcyclopropanamine
CID 67231451

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one (CID 85469343) is (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one is CC(=O)/C=C(/Oc1ccc2[nH]cc(CCN(C)C)c2c1)C1=C(C)C[C@H](O)CC1(C)C.
What is the InChIKey of (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The InChIKey is QFVJYHIKRGTOMB-DOUQRPAJSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-16-11-19(29)14-25(3,4)24(16)23(12-17(2)28)30-20-7-8-22-21(13-20)18(15-26-22)9-10-27(5)6/h7-8,12-13,15,19,26,29H,9-11,14H2,1-6H3/b23-12+/t19-/m0/s1.
What are the key properties of (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
(E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one has a molecular weight of 410.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one is sourced from PubChem (CID 85469343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).