(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one

C22H23NO2 — CID 2326972

IUPAC(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C22H23NO2/c1-22(2)19-7-5-6-8-20(19)23(3)21(22)15-17(24)12-9-16-10-13-18(25-4)14-11-16/h5-15H,1-4H3/b12-9+,21-15+
InChIKeyQITRUDBOPMEGJP-VUPRMNMUSA-N
MW333.43 g/mol
LogP4.59
Rot. Bonds4

About (E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one

(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one (PubChem CID 2326972) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one.

Molecular Properties

Compound Name(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
PubChem CID2326972
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C22H23NO2/c1-22(2)19-7-5-6-8-20(19)23(3)21(22)15-17(24)12-9-16-10-13-18(25-4)14-11-16/h5-15H,1-4H3/b12-9+,21-15+
InChIKeyQITRUDBOPMEGJP-VUPRMNMUSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.59
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

4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 4121786
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3359940
4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 53420222
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
(4-methoxyphenyl)-methyl-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 72728773
(2Z)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402485
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402484
N-(4-methoxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine;hydrochloride
CID 170839740
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid
CID 154735098
2-chloro-N-(4-methoxyphenyl)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide
CID 2318749

Frequently Asked Questions

What is the IUPAC name of (E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
The IUPAC name of (E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one (CID 2326972) is (E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one.
What is the SMILES notation for (E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
The canonical SMILES for (E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one is COc1ccc(/C=C/C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of (E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
The InChIKey is QITRUDBOPMEGJP-VUPRMNMUSA-N. The full InChI is InChI=1S/C22H23NO2/c1-22(2)19-7-5-6-8-20(19)23(3)21(22)15-17(24)12-9-16-10-13-18(25-4)14-11-16/h5-15H,1-4H3/b12-9+,21-15+.
What are the key properties of (E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one has a molecular weight of 333.43 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one is sourced from PubChem (CID 2326972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).