(3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one

C20H24BrNO — CID 143477707

IUPAC(3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one
SMILESCC12CCC/C(=C\Br)C1CC(=O)/C2=C\NCCc1ccccc1
InChIInChI=1S/C20H24BrNO/c1-20-10-5-8-16(13-21)17(20)12-19(23)18(20)14-22-11-9-15-6-3-2-4-7-15/h2-4,6-7,13-14,17,22H,5,8-12H2,1H3/b16-13+,18-14+
InChIKeyHNXQBGHQMWMMEQ-KSQUNMIPSA-N
MW374.32 g/mol
LogP4.76
Rot. Bonds4

About (3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one

(3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one (PubChem CID 143477707) has the molecular formula C20H24BrNO and a molecular weight of 374.32 g/mol. Its IUPAC name is (3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one.

Molecular Properties

Compound Name(3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one
PubChem CID143477707
Molecular FormulaC20H24BrNO
Molecular Weight374.32 g/mol
Exact Mass373.10
IUPAC Name(3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one
SMILESCC12CCC/C(=C\Br)C1CC(=O)/C2=C\NCCc1ccccc1
InChIInChI=1S/C20H24BrNO/c1-20-10-5-8-16(13-21)17(20)12-19(23)18(20)14-22-11-9-15-6-3-2-4-7-15/h2-4,6-7,13-14,17,22H,5,8-12H2,1H3/b16-13+,18-14+
InChIKeyHNXQBGHQMWMMEQ-KSQUNMIPSA-N
XLogP4.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 123287387
methane;N-(2-phenylethyl)formamide
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2-methyl-2-(2-phenylethylamino)-3,4-dihydrophenanthren-1-one
CID 70167145
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98142899
2-benzyl-2,6-dimethyloxane-3,4-dione
CID 123758723
(6S)-2,2,6-trimethyl-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 138571916
5-oxo-N-(2-phenylethyl)octanamide
CID 90063979
ethanamine;N-(2-phenylethyl)formamide;propane
CID 143077311
(4S)-2-oxo-8-(2-phenylethylcarbamoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97207799
(4S,4aS)-1-benzyl-4,4a,8-trimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one
CID 10850573
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2941015

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one?
The IUPAC name of (3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one (CID 143477707) is (3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one.
What is the SMILES notation for (3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one?
The canonical SMILES for (3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one is CC12CCC/C(=C\Br)C1CC(=O)/C2=C\NCCc1ccccc1.
What is the InChIKey of (3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one?
The InChIKey is HNXQBGHQMWMMEQ-KSQUNMIPSA-N. The full InChI is InChI=1S/C20H24BrNO/c1-20-10-5-8-16(13-21)17(20)12-19(23)18(20)14-22-11-9-15-6-3-2-4-7-15/h2-4,6-7,13-14,17,22H,5,8-12H2,1H3/b16-13+,18-14+.
What are the key properties of (3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one?
(3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one has a molecular weight of 374.32 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-7-(bromomethylidene)-3a-methyl-3-[(2-phenylethylamino)methylidene]-4,5,6,7a-tetrahydro-1H-inden-2-one is sourced from PubChem (CID 143477707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).