(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one

C26H31N3O3 — CID 129187000

IUPAC(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(CCN2CCN(C(=O)/C=C/c3c(C)[nH]c4ccc(OC)cc34)CC2)cc1
InChIInChI=1S/C26H31N3O3/c1-19-23(24-18-22(32-3)8-10-25(24)27-19)9-11-26(30)29-16-14-28(15-17-29)13-12-20-4-6-21(31-2)7-5-20/h4-11,18,27H,12-17H2,1-3H3/b11-9+
InChIKeyYGZPMUIXWCTKEZ-PKNBQFBNSA-N
MW433.55 g/mol
LogP3.89
Rot. Bonds7

About (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 129187000) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID129187000
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(CCN2CCN(C(=O)/C=C/c3c(C)[nH]c4ccc(OC)cc34)CC2)cc1
InChIInChI=1S/C26H31N3O3/c1-19-23(24-18-22(32-3)8-10-25(24)27-19)9-11-26(30)29-16-14-28(15-17-29)13-12-20-4-6-21(31-2)7-5-20/h4-11,18,27H,12-17H2,1-3H3/b11-9+
InChIKeyYGZPMUIXWCTKEZ-PKNBQFBNSA-N
XLogP3.89
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one
CID 129186939
[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone
CID 118666898
(E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 144846948
(E)-3-[1-[3-(diethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 144846956
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 129186980
(E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 129198799
1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113074361
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 134148901
1-(4-ethylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212097
(4-aminophenyl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 118666758
4-[2-(4-methoxyphenyl)ethyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113109503
(E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 129198830

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one (CID 129187000) is (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(CCN2CCN(C(=O)/C=C/c3c(C)[nH]c4ccc(OC)cc34)CC2)cc1.
What is the InChIKey of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YGZPMUIXWCTKEZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-19-23(24-18-22(32-3)8-10-25(24)27-19)9-11-26(30)29-16-14-28(15-17-29)13-12-20-4-6-21(31-2)7-5-20/h4-11,18,27H,12-17H2,1-3H3/b11-9+.
What are the key properties of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 433.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129187000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).