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

C25H29N3O2 — CID 129186939

IUPAC(E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one
SMILESCOc1cccc(CCN2CCN(C(=O)/C=C/c3c(C)[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C25H29N3O2/c1-19-22(23-8-3-4-9-24(23)26-19)10-11-25(29)28-16-14-27(15-17-28)13-12-20-6-5-7-21(18-20)30-2/h3-11,18,26H,12-17H2,1-2H3/b11-10+
InChIKeyATFRCNMIIDOLSX-ZHACJKMWSA-N
MW403.53 g/mol
LogP3.89
Rot. Bonds6

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

(E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one (PubChem CID 129186939) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one
PubChem CID129186939
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one
SMILESCOc1cccc(CCN2CCN(C(=O)/C=C/c3c(C)[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C25H29N3O2/c1-19-22(23-8-3-4-9-24(23)26-19)10-11-25(29)28-16-14-27(15-17-28)13-12-20-6-5-7-21(18-20)30-2/h3-11,18,26H,12-17H2,1-2H3/b11-10+
InChIKeyATFRCNMIIDOLSX-ZHACJKMWSA-N
XLogP3.89
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-phenylmethanone
CID 110602055
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
N-[2-(3-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 113108807
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
4-[2-(3-methoxyphenyl)ethyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108858
4-[2-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113109366
(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
CID 159115846
1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110412296
4-[2-(3-methoxyphenyl)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109361
3-(3-methoxyphenyl)-1-[4-[2-(2-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
CID 110412228

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one (CID 129186939) is (E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one is COc1cccc(CCN2CCN(C(=O)/C=C/c3c(C)[nH]c4ccccc34)CC2)c1.
What is the InChIKey of (E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is ATFRCNMIIDOLSX-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-19-22(23-8-3-4-9-24(23)26-19)10-11-25(29)28-16-14-27(15-17-28)13-12-20-6-5-7-21(18-20)30-2/h3-11,18,26H,12-17H2,1-2H3/b11-10+.
What are the key properties of (E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one?
(E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 403.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 129186939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).