(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one

C19H17NO3 — CID 10614672

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C19H17NO3/c1-22-18-10-8-13(11-19(18)23-2)17(21)9-7-14-12-20-16-6-4-3-5-15(14)16/h3-12,20H,1-2H3/b9-7+
InChIKeyWHQKFHYEADSDIL-VQHVLOKHSA-N
MW307.35 g/mol
LogP4.08
Rot. Bonds5

About (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 10614672) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID10614672
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C19H17NO3/c1-22-18-10-8-13(11-19(18)23-2)17(21)9-7-14-12-20-16-6-4-3-5-15(14)16/h3-12,20H,1-2H3/b9-7+
InChIKeyWHQKFHYEADSDIL-VQHVLOKHSA-N
XLogP4.08
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (CID 10614672) is (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is WHQKFHYEADSDIL-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H17NO3/c1-22-18-10-8-13(11-19(18)23-2)17(21)9-7-14-12-20-16-6-4-3-5-15(14)16/h3-12,20H,1-2H3/b9-7+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 307.35 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 10614672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).