4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one

C23H26N2O — CID 53420222

IUPAC4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
SMILESCN(C)c1ccc(C=CC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C23H26N2O/c1-23(2)20-8-6-7-9-21(20)25(5)22(23)16-19(26)15-12-17-10-13-18(14-11-17)24(3)4/h6-16H,1-5H3
InChIKeyAHYVMNMJUXXVDZ-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.65
Rot. Bonds4

About 4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one

4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one (PubChem CID 53420222) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
PubChem CID53420222
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
SMILESCN(C)c1ccc(C=CC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C23H26N2O/c1-23(2)20-8-6-7-9-21(20)25(5)22(23)16-19(26)15-12-17-10-13-18(14-11-17)24(3)4/h6-16H,1-5H3
InChIKeyAHYVMNMJUXXVDZ-UHFFFAOYSA-N
XLogP4.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 2326972
4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 4121786
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
(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
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3359940
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 2402652
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2-methyl-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 2428525
2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 2428526

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one (CID 53420222) is 4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one is CN(C)c1ccc(C=CC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
The InChIKey is AHYVMNMJUXXVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-23(2)20-8-6-7-9-21(20)25(5)22(23)16-19(26)15-12-17-10-13-18(14-11-17)24(3)4/h6-16H,1-5H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one has a molecular weight of 346.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one is sourced from PubChem (CID 53420222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).