(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

C20H19NO2 — CID 22887414

IUPAC(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2=Nc3ccccc3C2(C)C)cc1
InChIInChI=1S/C20H19NO2/c1-20(2)16-6-4-5-7-17(16)21-19(20)18(22)13-10-14-8-11-15(23-3)12-9-14/h4-13H,1-3H3/b13-10+
InChIKeyKRPFUBKHNLCHOU-JLHYYAGUSA-N
MW305.38 g/mol
LogP4.34
Rot. Bonds4

About (E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 22887414) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID22887414
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2=Nc3ccccc3C2(C)C)cc1
InChIInChI=1S/C20H19NO2/c1-20(2)16-6-4-5-7-17(16)21-19(20)18(22)13-10-14-8-11-15(23-3)12-9-14/h4-13H,1-3H3/b13-10+
InChIKeyKRPFUBKHNLCHOU-JLHYYAGUSA-N
XLogP4.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.34
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

(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 2326972
(E)-1-(4-fluoronaphthalen-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 25033985
(E)-3-(4-methoxyphenyl)-1-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one
CID 10453539
9H-fluoren-9-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872542
(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 6000631
(E)-3-(4-methoxyphenyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 5469982
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 22887414) is (E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)C2=Nc3ccccc3C2(C)C)cc1.
What is the InChIKey of (E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is KRPFUBKHNLCHOU-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H19NO2/c1-20(2)16-6-4-5-7-17(16)21-19(20)18(22)13-10-14-8-11-15(23-3)12-9-14/h4-13H,1-3H3/b13-10+.
What are the key properties of (E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 305.38 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 22887414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).