(E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one

C30H23NO2 — CID 10693889

IUPAC(E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one
SMILESCCOCn1cc(/C=C/C(=O)c2ccc3ccc4cccc5ccc2c3c45)c2ccccc21
InChIInChI=1S/C30H23NO2/c1-2-33-19-31-18-23(24-8-3-4-9-27(24)31)14-17-28(32)25-15-12-22-11-10-20-6-5-7-21-13-16-26(25)30(22)29(20)21/h3-18H,2,19H2,1H3/b17-14+
InChIKeyAAWPZWUWFWLQAD-SAPNQHFASA-N
MW429.52 g/mol
LogP7.43
Rot. Bonds6

About (E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one

(E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one (PubChem CID 10693889) has the molecular formula C30H23NO2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one
PubChem CID10693889
Molecular FormulaC30H23NO2
Molecular Weight429.52 g/mol
Exact Mass429.17
IUPAC Name(E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one
SMILESCCOCn1cc(/C=C/C(=O)c2ccc3ccc4cccc5ccc2c3c45)c2ccccc21
InChIInChI=1S/C30H23NO2/c1-2-33-19-31-18-23(24-8-3-4-9-27(24)31)14-17-28(32)25-15-12-22-11-10-20-6-5-7-21-13-16-26(25)30(22)29(20)21/h3-18H,2,19H2,1H3/b17-14+
InChIKeyAAWPZWUWFWLQAD-SAPNQHFASA-N
XLogP7.43
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
CID 172653630
3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490738
3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490725
1-(ethoxymethyl)indole-4-carbaldehyde
CID 65369266
(E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one
CID 155387918
methyl 1-(ethoxymethyl)indole-4-carboxylate
CID 67468002
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium
CID 7103742
ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate
CID 135086101
(E)-1-(4-ethoxyphenyl)-3-[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]prop-2-en-1-one
CID 7551955
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
CID 121301516

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one (CID 10693889) is (E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one is CCOCn1cc(/C=C/C(=O)c2ccc3ccc4cccc5ccc2c3c45)c2ccccc21.
What is the InChIKey of (E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one?
The InChIKey is AAWPZWUWFWLQAD-SAPNQHFASA-N. The full InChI is InChI=1S/C30H23NO2/c1-2-33-19-31-18-23(24-8-3-4-9-27(24)31)14-17-28(32)25-15-12-22-11-10-20-6-5-7-21-13-16-26(25)30(22)29(20)21/h3-18H,2,19H2,1H3/b17-14+.
What are the key properties of (E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one?
(E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one has a molecular weight of 429.52 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one is sourced from PubChem (CID 10693889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).