(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one

C24H26N2O3 — CID 41268548

IUPAC(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1OCC
InChIInChI=1S/C24H26N2O3/c1-3-28-22-11-9-17(15-23(22)29-4-2)10-12-24(27)26-14-13-21-19(16-26)18-7-5-6-8-20(18)25-21/h5-12,15,25H,3-4,13-14,16H2,1-2H3/b12-10+
InChIKeyITKOQXYGBGZYOD-ZRDIBKRKSA-N
MW390.48 g/mol
LogP4.56
Rot. Bonds6

About (E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one

(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one (PubChem CID 41268548) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
PubChem CID41268548
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1OCC
InChIInChI=1S/C24H26N2O3/c1-3-28-22-11-9-17(15-23(22)29-4-2)10-12-24(27)26-14-13-21-19(16-26)18-7-5-6-8-20(18)25-21/h5-12,15,25H,3-4,13-14,16H2,1-2H3/b12-10+
InChIKeyITKOQXYGBGZYOD-ZRDIBKRKSA-N
XLogP4.56
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
CID 41268534
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 31309495
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41293810
3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 55810468
(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 41269062
(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 55506249
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31023482
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 16601283
2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30311260

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one (CID 41268548) is (E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1OCC.
What is the InChIKey of (E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one?
The InChIKey is ITKOQXYGBGZYOD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-3-28-22-11-9-17(15-23(22)29-4-2)10-12-24(27)26-14-13-21-19(16-26)18-7-5-6-8-20(18)25-21/h5-12,15,25H,3-4,13-14,16H2,1-2H3/b12-10+.
What are the key properties of (E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one?
(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one has a molecular weight of 390.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 41268548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).