(3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C20H20BrNO2 — CID 2341763

IUPAC(3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)COc2cccc(Br)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20BrNO2/c1-20(2)17-9-4-5-10-18(17)22(3)19(20)12-15(23)13-24-16-8-6-7-14(21)11-16/h4-12H,13H2,1-3H3/b19-12-
InChIKeyKIQGDLODDXSHEW-UNOMPAQXSA-N
MW386.29 g/mol
LogP4.71
Rot. Bonds4

About (3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2341763) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is (3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2341763
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name(3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)COc2cccc(Br)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20BrNO2/c1-20(2)17-9-4-5-10-18(17)22(3)19(20)12-15(23)13-24-16-8-6-7-14(21)11-16/h4-12H,13H2,1-3H3/b19-12-
InChIKeyKIQGDLODDXSHEW-UNOMPAQXSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propoxy]phenyl]acetamide
CID 3936401
(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 2402652
(2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 171981646
1-quinolin-8-yloxy-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3467330
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
CID 2437996
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate
CID 39906022
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
CID 3377126
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3359940
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 23796798

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2341763) is (3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)COc2cccc(Br)c2)C(C)(C)c2ccccc21.
What is the InChIKey of (3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is KIQGDLODDXSHEW-UNOMPAQXSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-20(2)17-9-4-5-10-18(17)22(3)19(20)12-15(23)13-24-16-8-6-7-14(21)11-16/h4-12H,13H2,1-3H3/b19-12-.
What are the key properties of (3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 386.29 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2341763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).