(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one

C19H17NO4 — CID 78873903

IUPAC(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2c[nH]c3ccccc23)cc(OC)c1O
InChIInChI=1S/C19H17NO4/c1-23-17-9-12(10-18(24-2)19(17)22)7-8-16(21)14-11-20-15-6-4-3-5-13(14)15/h3-11,20,22H,1-2H3/b8-7+
InChIKeyXNFSRWYXONIRSQ-BQYQJAHWSA-N
MW323.35 g/mol
LogP3.79
Rot. Bonds5

About (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 78873903) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID78873903
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2c[nH]c3ccccc23)cc(OC)c1O
InChIInChI=1S/C19H17NO4/c1-23-17-9-12(10-18(24-2)19(17)22)7-8-16(21)14-11-20-15-6-4-3-5-13(14)15/h3-11,20,22H,1-2H3/b8-7+
InChIKeyXNFSRWYXONIRSQ-BQYQJAHWSA-N
XLogP3.79
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one
CID 154206174
(Z)-3-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one
CID 118495563
(E)-3-(4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 11357505
(E)-1-(1H-indol-3-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 15122795
(E)-1-(2-fluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8855882
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 78874026
(E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122798
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)-2-oxoethyl]prop-2-enamide
CID 76533606
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 2172304

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one (CID 78873903) is (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2c[nH]c3ccccc23)cc(OC)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is XNFSRWYXONIRSQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H17NO4/c1-23-17-9-12(10-18(24-2)19(17)22)7-8-16(21)14-11-20-15-6-4-3-5-13(14)15/h3-11,20,22H,1-2H3/b8-7+.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 323.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 78873903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).