(2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone

C19H18BrNO — CID 171981646

IUPAC(2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
SMILESCN1/C(=C\C(=O)c2cccc(Br)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C19H18BrNO/c1-19(2)15-9-4-5-10-16(15)21(3)18(19)12-17(22)13-7-6-8-14(20)11-13/h4-12H,1-3H3/b18-12-
InChIKeyVJFSKUOHKATBED-PDGQHHTCSA-N
MW356.26 g/mol
LogP4.94
Rot. Bonds2

About (2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone

(2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone (PubChem CID 171981646) has the molecular formula C19H18BrNO and a molecular weight of 356.26 g/mol. Its IUPAC name is (2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
PubChem CID171981646
Molecular FormulaC19H18BrNO
Molecular Weight356.26 g/mol
Exact Mass355.06
IUPAC Name(2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
SMILESCN1/C(=C\C(=O)c2cccc(Br)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C19H18BrNO/c1-19(2)15-9-4-5-10-16(15)21(3)18(19)12-17(22)13-7-6-8-14(20)11-13/h4-12H,1-3H3/b18-12-
InChIKeyVJFSKUOHKATBED-PDGQHHTCSA-N
XLogP4.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263
(3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2341763
(2Z)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402485
(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402484
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
1-(furan-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 622375
(2E)-1-(2,4-dichlorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2337442
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
2-chloro-N-(4-methoxyphenyl)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide
CID 2318749
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
The IUPAC name of (2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone (CID 171981646) is (2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
The canonical SMILES for (2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone is CN1/C(=C\C(=O)c2cccc(Br)c2)C(C)(C)c2ccccc21.
What is the InChIKey of (2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
The InChIKey is VJFSKUOHKATBED-PDGQHHTCSA-N. The full InChI is InChI=1S/C19H18BrNO/c1-19(2)15-9-4-5-10-16(15)21(3)18(19)12-17(22)13-7-6-8-14(20)11-13/h4-12H,1-3H3/b18-12-.
What are the key properties of (2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
(2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone has a molecular weight of 356.26 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone is sourced from PubChem (CID 171981646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).