(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one

C27H30N2O — CID 44669507

IUPAC(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
SMILESCN1/C(=C/C=C/C(=O)/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C27H30N2O/c1-26(2)20-13-7-9-15-22(20)28(5)24(26)17-11-12-19(30)18-25-27(3,4)21-14-8-10-16-23(21)29(25)6/h7-18H,1-6H3/b12-11+,24-17+,25-18+
InChIKeyIYYSVUQEGVPTJN-LOKAVZDSSA-N
MW398.55 g/mol
LogP5.73
Rot. Bonds3

About (E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one

(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one (PubChem CID 44669507) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is (E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one.

Molecular Properties

Compound Name(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
PubChem CID44669507
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
SMILESCN1/C(=C/C=C/C(=O)/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C27H30N2O/c1-26(2)20-13-7-9-15-22(20)28(5)24(26)17-11-12-19(30)18-25-27(3,4)21-14-8-10-16-23(21)29(25)6/h7-18H,1-6H3/b12-11+,24-17+,25-18+
InChIKeyIYYSVUQEGVPTJN-LOKAVZDSSA-N
XLogP5.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.73
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

(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
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 2326972
4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 53420222
(2E,4E,6Z)-2-methyl-6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienal
CID 102091783
(2E,4E,6E,8Z)-4-methyl-8-(1,3,3-trimethylindol-2-ylidene)octa-2,4,6-trienal
CID 102091780
4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 4121786
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
dimethyl-[6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienylidene]azanium
CID 2770749
1-(furan-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 622375

Frequently Asked Questions

What is the IUPAC name of (E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one?
The IUPAC name of (E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one (CID 44669507) is (E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one.
What is the SMILES notation for (E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one?
The canonical SMILES for (E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one is CN1/C(=C/C=C/C(=O)/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of (E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one?
The InChIKey is IYYSVUQEGVPTJN-LOKAVZDSSA-N. The full InChI is InChI=1S/C27H30N2O/c1-26(2)20-13-7-9-15-22(20)28(5)24(26)17-11-12-19(30)18-25-27(3,4)21-14-8-10-16-23(21)29(25)6/h7-18H,1-6H3/b12-11+,24-17+,25-18+.
What are the key properties of (E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one?
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one has a molecular weight of 398.55 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one is sourced from PubChem (CID 44669507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).