(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one

C28H32ClN3O3 — CID 129186948

IUPAC(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)N2CCN(CCc3ccc4c(c3)OCO4)CC2)c2ccccc2n1CCCCl
InChIInChI=1S/C28H32ClN3O3/c1-21-23(24-5-2-3-6-25(24)32(21)13-4-12-29)8-10-28(33)31-17-15-30(16-18-31)14-11-22-7-9-26-27(19-22)35-20-34-26/h2-3,5-10,19H,4,11-18,20H2,1H3/b10-8+
InChIKeyRTBYBKGQUQYROP-CSKARUKUSA-N
MW494.04 g/mol
LogP4.71
Rot. Bonds8

About (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one

(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one (PubChem CID 129186948) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one
PubChem CID129186948
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)N2CCN(CCc3ccc4c(c3)OCO4)CC2)c2ccccc2n1CCCCl
InChIInChI=1S/C28H32ClN3O3/c1-21-23(24-5-2-3-6-25(24)32(21)13-4-12-29)8-10-28(33)31-17-15-30(16-18-31)14-11-22-7-9-26-27(19-22)35-20-34-26/h2-3,5-10,19H,4,11-18,20H2,1H3/b10-8+
InChIKeyRTBYBKGQUQYROP-CSKARUKUSA-N
XLogP4.71
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 91799379
(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)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 37165794
(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-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[9-[3-(dimethylamino)propyl]carbazol-3-yl]methanone;[9-[3-(dimethylamino)propyl]carbazol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;[9-[3-(dimethylamino)propyl]carbazol-3-yl]-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone;[9-[3-(dimethylamino)propyl]carbazol-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 158803365
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612
[3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666822
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine
CID 24738725
(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-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 129186980

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one (CID 129186948) is (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one is Cc1c(/C=C/C(=O)N2CCN(CCc3ccc4c(c3)OCO4)CC2)c2ccccc2n1CCCCl.
What is the InChIKey of (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one?
The InChIKey is RTBYBKGQUQYROP-CSKARUKUSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-21-23(24-5-2-3-6-25(24)32(21)13-4-12-29)8-10-28(33)31-17-15-30(16-18-31)14-11-22-7-9-26-27(19-22)35-20-34-26/h2-3,5-10,19H,4,11-18,20H2,1H3/b10-8+.
What are the key properties of (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one?
(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one has a molecular weight of 494.04 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-(3-chloropropyl)-2-methylindol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 129186948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).