(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

C23H23ClN2O3 — CID 41268534

IUPAC(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
SMILESCCOc1cc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)cc(Cl)c1OC
InChIInChI=1S/C23H23ClN2O3/c1-3-29-21-13-15(12-18(24)23(21)28-2)8-9-22(27)26-11-10-20-17(14-26)16-6-4-5-7-19(16)25-20/h4-9,12-13,25H,3,10-11,14H2,1-2H3/b9-8+
InChIKeyXWHNPXIHVFDQOY-CMDGGOBGSA-N
MW410.90 g/mol
LogP4.83
Rot. Bonds5

About (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

(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 (PubChem CID 41268534) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41268534
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name(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
SMILESCCOc1cc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)cc(Cl)c1OC
InChIInChI=1S/C23H23ClN2O3/c1-3-29-21-13-15(12-18(24)23(21)28-2)8-9-22(27)26-11-10-20-17(14-26)16-6-4-5-7-19(16)25-20/h4-9,12-13,25H,3,10-11,14H2,1-2H3/b9-8+
InChIKeyXWHNPXIHVFDQOY-CMDGGOBGSA-N
XLogP4.83
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.83
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-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
CID 41268548
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 47004983
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42319242
(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 41269062
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55676350
2-(2-chloro-4-fluorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 17458931
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8972042
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide
CID 29147256
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41293810
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 55506327

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)cc(Cl)c1OC.
What is the InChIKey of (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?
The InChIKey is XWHNPXIHVFDQOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-3-29-21-13-15(12-18(24)23(21)28-2)8-9-22(27)26-11-10-20-17(14-26)16-6-4-5-7-19(16)25-20/h4-9,12-13,25H,3,10-11,14H2,1-2H3/b9-8+.
What are the key properties of (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?
(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 has a molecular weight of 410.90 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41268534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).