(E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one

C21H25N5O2 — CID 90656765

IUPAC(E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1c[nH]c2ccc(-c3cncc(OCCN(C)C)n3)cc12
InChIInChI=1S/C21H25N5O2/c1-25(2)8-7-20(27)17-12-23-18-6-5-15(11-16(17)18)19-13-22-14-21(24-19)28-10-9-26(3)4/h5-8,11-14,23H,9-10H2,1-4H3/b8-7+
InChIKeyQSNGSUHUZWEPBE-BQYQJAHWSA-N
MW379.46 g/mol
LogP2.82
Rot. Bonds8

About (E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one (PubChem CID 90656765) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one
PubChem CID90656765
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1c[nH]c2ccc(-c3cncc(OCCN(C)C)n3)cc12
InChIInChI=1S/C21H25N5O2/c1-25(2)8-7-20(27)17-12-23-18-6-5-15(11-16(17)18)19-13-22-14-21(24-19)28-10-9-26(3)4/h5-8,11-14,23H,9-10H2,1-4H3/b8-7+
InChIKeyQSNGSUHUZWEPBE-BQYQJAHWSA-N
XLogP2.82
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one (CID 90656765) is (E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one is CN(C)/C=C/C(=O)c1c[nH]c2ccc(-c3cncc(OCCN(C)C)n3)cc12.
What is the InChIKey of (E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one?
The InChIKey is QSNGSUHUZWEPBE-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25(2)8-7-20(27)17-12-23-18-6-5-15(11-16(17)18)19-13-22-14-21(24-19)28-10-9-26(3)4/h5-8,11-14,23H,9-10H2,1-4H3/b8-7+.
What are the key properties of (E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one has a molecular weight of 379.46 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[5-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-1H-indol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 90656765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).