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

C19H15NO4 — CID 15080381

IUPAC(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESCC(=O)c1cc(C(=O)/C=C/c2c[nH]c3ccccc23)c(O)cc1O
InChIInChI=1S/C19H15NO4/c1-11(21)14-8-15(19(24)9-18(14)23)17(22)7-6-12-10-20-16-5-3-2-4-13(12)16/h2-10,20,23-24H,1H3/b7-6+
InChIKeyDTDFJDWZGASMNH-VOTSOKGWSA-N
MW321.33 g/mol
LogP3.68
Rot. Bonds4

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

(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 15080381) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID15080381
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESCC(=O)c1cc(C(=O)/C=C/c2c[nH]c3ccccc23)c(O)cc1O
InChIInChI=1S/C19H15NO4/c1-11(21)14-8-15(19(24)9-18(14)23)17(22)7-6-12-10-20-16-5-3-2-4-13(12)16/h2-10,20,23-24H,1H3/b7-6+
InChIKeyDTDFJDWZGASMNH-VOTSOKGWSA-N
XLogP3.68
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one
CID 122220626
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 78874026
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
2-(1H-indol-3-yl)ethenyl 3-(1H-indol-3-yl)prop-2-enoate
CID 163135142
3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864
(E)-3-(4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 11357505
2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 96892114
(E)-3-(1H-indol-3-yl)prop-2-enethioamide
CID 119088775

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (CID 15080381) is (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is CC(=O)c1cc(C(=O)/C=C/c2c[nH]c3ccccc23)c(O)cc1O.
What is the InChIKey of (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is DTDFJDWZGASMNH-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H15NO4/c1-11(21)14-8-15(19(24)9-18(14)23)17(22)7-6-12-10-20-16-5-3-2-4-13(12)16/h2-10,20,23-24H,1H3/b7-6+.
What are the key properties of (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 321.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 15080381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).