(E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one

C22H17NO2 — CID 53318175

IUPAC(E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
SMILESCOc1ccc2cc(C(=O)/C=C/c3ccc4[nH]ccc4c3)ccc2c1
InChIInChI=1S/C22H17NO2/c1-25-20-7-6-16-13-19(5-4-17(16)14-20)22(24)9-3-15-2-8-21-18(12-15)10-11-23-21/h2-14,23H,1H3/b9-3+
InChIKeyQSTKYNOOEBWKTK-YCRREMRBSA-N
MW327.38 g/mol
LogP5.23
Rot. Bonds4

About (E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one

(E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one (PubChem CID 53318175) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is (E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
PubChem CID53318175
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name(E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
SMILESCOc1ccc2cc(C(=O)/C=C/c3ccc4[nH]ccc4c3)ccc2c1
InChIInChI=1S/C22H17NO2/c1-25-20-7-6-16-13-19(5-4-17(16)14-20)22(24)9-3-15-2-8-21-18(12-15)10-11-23-21/h2-14,23H,1H3/b9-3+
InChIKeyQSTKYNOOEBWKTK-YCRREMRBSA-N
XLogP5.23
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one (CID 53318175) is (E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one is COc1ccc2cc(C(=O)/C=C/c3ccc4[nH]ccc4c3)ccc2c1.
What is the InChIKey of (E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
The InChIKey is QSTKYNOOEBWKTK-YCRREMRBSA-N. The full InChI is InChI=1S/C22H17NO2/c1-25-20-7-6-16-13-19(5-4-17(16)14-20)22(24)9-3-15-2-8-21-18(12-15)10-11-23-21/h2-14,23H,1H3/b9-3+.
What are the key properties of (E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
(E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 327.38 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-5-yl)-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 53318175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).